UCSF

ZINC69800520

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2011 15 Yes

Popular Name: (2R,3S)-1-ethyl-2-(2-thienyl)azepan-3-amine (2R,3S)-1-ethyl-2-(2-thienyl)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) 1.97 3.43 -33.08 3 2 1 31 225.381 2 ↓
Hi High (pH 8-9.5) 1.97 3.14 -1.92 2 2 0 29 224.373 2 ↓
Lo Low (pH 4.5-6) 1.97 5.61 -100.33 4 2 2 32 226.389 2 ↓
Lo Low (pH 4.5-6) 1.97 5.2 -26.54 3 2 1 30 225.381 2 ↓

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Rings

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

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