UCSF

ZINC62940848

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]pyridine-2-carbonitrile 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) 1.22 6.59 -35.16 1 4 1 44 257.361 2 ↓
Hi High (pH 8-9.5) 1.22 5.01 -9.8 0 4 0 43 256.353 2 ↓
Lo Low (pH 4.5-6) 1.22 8.45 -107.76 2 4 2 46 258.369 2 ↓

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

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