UCSF

ZINC62940086

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 20 Yes

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

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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) 0.45 5.56 -94.81 4 4 2 48 276.428 3 ↓
Hi High (pH 8-9.5) 0.45 4 -40.03 3 4 1 47 275.42 3 ↓
Hi High (pH 8-9.5) 0.45 3.31 -3.37 2 4 0 45 274.412 3 ↓
Lo Low (pH 4.5-6) 0.45 6.06 -174.75 5 4 3 49 277.436 3 ↓

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

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