UCSF

ZINC62942180

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Substance Information

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

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

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Download: MOL2 SDF SMILES Flexibase

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) 2.54 5.88 -29.67 2 3 1 28 267.437 2 ↓
Hi High (pH 8-9.5) 2.54 4.3 -2.48 1 3 0 27 266.429 2 ↓
Mid Mid (pH 6-8) 2.54 6.13 -30.24 2 3 1 28 267.437 2 ↓
Mid Mid (pH 6-8) 2.54 7.66 -101.31 3 3 2 29 268.445 2 ↓

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Rings

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

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