UCSF

ZINC62942194

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 21 Yes

Popular Name: (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-chlorophenyl)propan-1 (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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Physical Representations

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) 2.61 7.01 -31.73 2 3 1 28 309.861 4 ↓
Hi High (pH 8-9.5) 2.61 5.44 -4.54 1 3 0 27 308.853 4 ↓
Hi High (pH 8-9.5) 2.61 7.4 -35.13 2 3 1 28 309.861 4 ↓
Lo Low (pH 4.5-6) 2.61 8.94 -104.47 3 3 2 29 310.869 4 ↓

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Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.