UCSF

ZINC70613548

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2011 15 Yes

Popular Name: (4S)-4-ethyl-1-[(3R)-3-piperidyl]azepane (4S)-4-ethyl-1-[(3R)-3-piperidyl…

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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 5.76 -29.58 2 2 1 16 211.373 2 ↓
Hi High (pH 8-9.5) 2.27 3.53 -0.61 1 2 0 15 210.365 2 ↓
Hi High (pH 8-9.5) 2.27 4.85 -38 2 2 1 20 211.373 2 ↓
Lo Low (pH 4.5-6) 2.27 7.09 -105.45 3 2 2 21 212.381 2 ↓

Activity (Go SEA)

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