UCSF

ZINC62977728

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: (1S,2R)-1-(3-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2R)-1-(3-methyl-2-thienyl)-1…

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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) 2.46 6.94 -88.68 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.46 6.63 -30.85 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.46 4.39 -1.89 2 3 0 32 307.507 4 ↓
Hi High (pH 8-9.5) 2.46 4.67 -41.53 3 3 1 34 308.515 4 ↓

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Rings

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

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