UCSF

ZINC68877489

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2011 17 Yes

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1,1-trifluoro-propan-2-o (2S)-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) 1.18 3.51 -37.85 2 3 1 28 253.288 3 ↓
Mid Mid (pH 6-8) 1.18 4.01 -24.95 1 3 0 31 252.28 3 ↓
Mid Mid (pH 6-8) 1.18 3.08 -32.91 2 3 1 28 253.288 3 ↓
Lo Low (pH 4.5-6) 1.18 5.54 -72.17 2 3 1 32 253.288 3 ↓
Lo Low (pH 4.5-6) 1.18 5.05 -107.85 3 3 2 29 254.296 3 ↓

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

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