UCSF

ZINC62939896

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Substance Information

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

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(5-chloro-2-thienyl)etha (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.98 5.79 -104.4 4 3 2 35 301.887 3 ↓
Hi High (pH 8-9.5) 1.98 4.13 -2.94 2 3 0 32 299.871 3 ↓
Hi High (pH 8-9.5) 1.98 4.22 -48.94 3 3 1 34 300.879 3 ↓

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

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