UCSF

ZINC52883446

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2010 17 No

Popular Name: (2S)-2-phenyl-1-(1,4-thiazepan-4-yl)propan-2-amine (2S)-2-phenyl-1-(1,4-thiazepan-4…

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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) 2.44 5.43 -40.86 3 2 1 31 251.419 3 ↓
Hi High (pH 8-9.5) 2.44 5.23 -2.28 2 2 0 29 250.411 3 ↓
Mid Mid (pH 6-8) 2.44 6.91 -36.82 3 2 1 30 251.419 3 ↓
Lo Low (pH 4.5-6) 2.44 7.03 -117.59 4 2 2 32 252.427 3 ↓

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

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