UCSF

ZINC62941339

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 19 No

Popular Name: 2-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]-4-(chloromethyl)thiazo 2-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 2.18 7.25 -33.55 1 3 1 21 300.879 4 ↓
Hi High (pH 8-9.5) 2.18 5.68 -5.3 0 3 0 19 299.871 4 ↓
Lo Low (pH 4.5-6) 2.18 9.18 -108.85 2 3 2 22 301.887 4 ↓

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

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