UCSF

ZINC62939776

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Substance Information

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

Popular Name: 4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-amino-phenol 4-[[(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) 1.49 3.56 -36.42 4 4 1 54 262.377 2 ↓
Mid Mid (pH 6-8) 1.49 3.18 -32.66 4 4 1 54 262.377 2 ↓
Lo Low (pH 4.5-6) 1.49 5.1 -107.19 5 4 2 55 263.385 2 ↓

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

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