UCSF

ZINC69800526

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2011 16 Yes

Popular Name: (2R,3S)-1-ethyl-2-(2-pyridyl)azepan-3-amine (2R,3S)-1-ethyl-2-(2-pyridyl)aze…

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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) 0.90 3.84 -30.89 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.90 3.48 -3.38 2 3 0 42 219.332 2 ↓
Hi High (pH 8-9.5) 0.90 5.49 -26.29 3 3 1 43 220.34 2 ↓
Mid Mid (pH 6-8) 0.90 4.18 -102.71 4 3 2 45 221.348 2 ↓
Lo Low (pH 4.5-6) 0.90 5.94 -96.88 4 3 2 45 221.348 2 ↓

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

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