UCSF

ZINC70300882

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2011 17 Yes

Popular Name: (2S,3R)-1-isopropyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-isopropyl-2-(4-pyridyl…

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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) 1.08 3.2 -39.33 3 3 1 44 234.367 2 ↓
Hi High (pH 8-9.5) 1.08 2.98 -2.33 2 3 0 42 233.359 2 ↓
Mid Mid (pH 6-8) 1.08 4.73 -33.02 3 3 1 43 234.367 2 ↓
Lo Low (pH 4.5-6) 1.08 4.99 -109.06 4 3 2 45 235.375 2 ↓

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Rings

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

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