UCSF

ZINC62941130

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 20 Yes

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-furan-3-carbox 5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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Download: MOL2 SDF SMILES Flexibase

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) 1.27 7.69 -67.32 1 5 0 61 278.352 3 ↓
Hi High (pH 8-9.5) 1.27 8.1 -60.94 1 5 0 61 278.352 3 ↓
Lo Low (pH 4.5-6) 1.27 9.64 -120.54 2 5 1 62 279.36 3 ↓

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

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