UCSF

ZINC62977792

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 21st, 2011 20 Yes

Popular Name: (2S)-2-(3-methyl-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(3-methyl-2-thienyl)-2-[(…

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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) 2.06 5.86 -112.19 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 2.06 5.28 -36.1 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 2.06 3.84 -2.43 2 3 0 32 293.48 4 ↓
Hi High (pH 8-9.5) 2.06 3.7 -46.41 3 3 1 34 294.488 4 ↓

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Rings

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