UCSF

ZINC62942016

Draw Identity 99% 90% 80% 70%

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-fluorophenyl)propan-1 (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.40 7.22 -32.27 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.40 5.54 -48.67 3 3 1 34 292.422 4 ↓
Hi High (pH 8-9.5) 0.40 5.26 -4.23 2 3 0 32 291.414 4 ↓
Mid Mid (pH 6-8) 0.40 7.1 -92.92 4 3 2 35 293.43 4 ↓
Lo Low (pH 4.5-6) 0.40 8.71 -105.35 4 3 2 35 293.43 4 ↓
Lo Low (pH 4.5-6) 0.40 9.03 -209.72 5 3 3 37 294.438 4 ↓

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

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