UCSF

ZINC62940532

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Substance Information

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

Popular Name: (3S,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-tetrahydropyran (3S,4S)-3-[(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) 1.15 5.82 -90.85 3 4 2 34 269.433 3 ↓
Hi High (pH 8-9.5) 1.15 4.29 -29.72 2 4 1 29 268.425 3 ↓
Hi High (pH 8-9.5) 1.15 2.72 -2.01 1 4 0 28 267.417 3 ↓

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

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