UCSF

ZINC16677349

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 4th, 2008 30 No

Popular Name: 2-(1,3-benzothiazol-2-yl)-5-phenyl-4-{[(3-pyridinylmethyl)amino]methylene}-2,4-dihydro-3H-pyrazol-3-one 2-(1,3-benzothiazol-2-yl)-5-phen…

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Other Names:

MFCD01243975

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) 3.62 10.68 -29.12 1 6 0 73 411.49 5 ↓
Ref Reference (pH 7) 3.69 9.81 -20.31 1 6 0 76 411.49 5 ↓
Mid Mid (pH 6-8) 3.69 10.83 -44.2 2 6 1 78 412.498 5 ↓
Mid Mid (pH 6-8) 4.14 8.1 -14.96 1 6 0 76 411.49 5 ↓
Mid Mid (pH 6-8) 3.69 10.39 -40.22 2 6 1 78 412.498 5 ↓
Lo Low (pH 4.5-6) 3.68 10.31 -110.78 2 6 2 74 413.506 5 ↓
Lo Low (pH 4.5-6) 3.62 11.15 -59.46 2 6 1 74 412.498 5 ↓

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