C42H39N3O8 Noch nicht zugewiesen
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 713.78 | - |
| Dichte (vorhergesagt) | 1,315 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr |
| PKA (vorhergesagt) | 8,23 ± 0,10 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln o = c1nc (= o) n (c = c1c (= o) ncc2 = cc = cc = 3c = cc = cc32) c4oc (cc = 5c = cc = cc5) (c6 = cc = c (OC) C = c = C7 = C (OC) C (OC) C (O.) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O) C (O.) C (O.) C (O.) C (O.) C4
Isomeres Lächeln
C (oc [c@h] 1o [c@h] (c [c @@ h] 1o) n2c = c (c (ncc = 3c4 = c (c = cc3) c = cc = c4) = o) c (= o) nc2 = o) (C5 = CC = C (OC) C = C5) (C6 = C5) C.
Inchi
Inchi = 1S/C42H39N3O8/C1-50-32-19-15-30 (16-20-32) 42 (29-12-4-3-5-13-29,31-17-21-33 (51-2) 22-18-31) 52-26-37-36 (46) 23-38 (53-37) 4 5-25-35 (40 (48) 44-41 (45) 49) 39 (47) 43-24-28-11-8-10-27-9-6-7-14-34 (27) 28/H3-22,25,36-38,46H, 23-24,26H2,1-2H3 (H, 43,47) (H, 43,47) (43,47) (43,47) (H, 43,47), (43,47), (43,47), (43,47), (43,47), (43,47) (43,47). (H, 44,48,49)/T36-, 37+, 38+/M0/S1
Inchi -Schlüssel
Hdumrqqryjobfs-yxwiycfasa-n
| Eigenschaften verfügbar |
| Biologisch |
| Eigenschaften verfügbar |
| Chemikalie |
| Dichte |
| Lipinski |
| Struktur verwandt |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 41700 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 41700 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 41700 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 41700 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 41700 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 41200 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 36900 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 18100 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 3290 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 718 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Chemikalie
| Eigentum | Wert | Zustand | Quelle |
| Koc | 70600 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 70600 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 70600 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 70600 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 70500 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 69700 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 62400 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Koc | 30600 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 5560 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 1210 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.38 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.38 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.38 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| logd | 6.38 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.38 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.38 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.33 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 6.02 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 5.28 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 4.62 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 6,382 ± 0,644 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 5.1 x 10-7 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5.1 x 10-7 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5.1 x 10-7 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5.1 x 10-7 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5.1 x 10-7 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5.1 x 10-7 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5.1 x 10-7 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,7 x 10-7 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 1,1 x 10-6 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 6,4 x 10-6 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 2,9 x 10-5 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 5,7 x 10-7 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 7,1 x 10-10 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,1 x 10-10 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,1 x 10-10 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,1 x 10-10 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,1 x 10-10 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,1 x 10-10 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,2 x 10-10 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 8,0 x 10-10 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 1,6 x 10-9 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 9,0 x 10-9 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 4,1 x 10-8 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 8,0 x 10-10 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molekulargewicht | 713.78 | ||
| PKA | 8,23 ± 0,10 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | -1,90 ± 0,20 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,315 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 542,7 ± 3,0 cm3/mol | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei rotierbare Bindungen | 13 | (1) ACD | |
| H Akzeptoren | 11 | (1) ACD | |
| H Spender | 3 | (1) ACD | |
| H Spender/Akzeptorsum | 14 | (1) ACD | |
| logp | 6,382 ± 0,644 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 713.78 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 136 A2 | (1) ACD | |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13c nmr
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