UCSF

ZINC69083116

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2011 21 Yes

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(propylami (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.27 8.09 -36.75 2 4 1 43 291.463 6 ↓
Hi High (pH 8-9.5) 2.27 6.54 -3.44 1 4 0 42 290.455 6 ↓
Lo Low (pH 4.5-6) 2.27 8.17 -96.22 3 4 2 48 292.471 6 ↓
Lo Low (pH 4.5-6) 2.27 9.63 -117.86 3 4 2 45 292.471 6 ↓

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Rings

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

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