| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 19th, 2011 | 21 | Yes |
Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-butan-1-one 4-[(9aR)-1,3,4,5,7,8,9,9a-octahy…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.58 | 9.51 | -35.03 | 1 | 3 | 1 | 25 | 287.427 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.58 | 7.94 | -8.44 | 0 | 3 | 0 | 24 | 286.419 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.58 | 11.44 | -109.68 | 2 | 3 | 2 | 26 | 288.435 | 5 | ↓ |
No pre-computed analogs available. Try a structural similarity search.
![2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/22747.gif)
![4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenyl-butan-1-one](http://zinc12.docking.org/img/rings/313346.gif)