UCSF

ZINC62940064

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 21 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-(2-pyridyl)butan-2-am (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) 1.05 6.37 -94.74 4 4 2 48 290.455 4 ↓
Hi High (pH 8-9.5) 1.05 5.3 -40.87 3 4 1 47 289.447 4 ↓
Lo Low (pH 4.5-6) 1.05 6.81 -178.45 5 4 3 49 291.463 4 ↓

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

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