UCSF

ZINC69800592

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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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) 1.96 4 -36.04 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 1.96 3.73 -0.75 2 2 0 29 238.4 2 ↓
Mid Mid (pH 6-8) 1.96 5.75 -102.82 4 2 2 32 240.416 2 ↓
Lo Low (pH 4.5-6) 1.96 5.5 -28.85 3 2 1 30 239.408 2 ↓

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Rings

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

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