UCSF

ZINC62941876

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 18 Yes

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

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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) 0.83 5.69 -36.67 3 4 1 47 247.366 2 ↓
Hi High (pH 8-9.5) 0.83 3.85 -4.42 2 4 0 45 246.358 2 ↓
Mid Mid (pH 6-8) 0.83 5.42 -33.87 3 4 1 47 247.366 2 ↓
Mid Mid (pH 6-8) 0.83 5.89 -75.97 4 4 2 48 248.374 2 ↓

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

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