UCSF

ZINC17138368

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 15th, 2008 29 No

Popular Name: (4E,5S)-4-[hydroxy-(p-tolyl)methylene]-5-(4-pyridyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione (4E,5S)-4-[hydroxy-(p-tolyl)meth…

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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) 1.70 7.76 -58.8 0 6 -1 86 384.415 5 ↓
Mid Mid (pH 6-8) 2.15 7.47 -12.43 1 6 0 83 385.423 4 ↓
Mid Mid (pH 6-8) 1.12 8.13 -13.01 0 6 0 80 385.423 5 ↓
Lo Low (pH 4.5-6) 1.12 8.44 -41.4 1 6 1 81 386.431 5 ↓
Lo Low (pH 4.5-6) 1.12 8.43 -42.76 1 6 1 81 386.431 5 ↓
Lo Low (pH 4.5-6) 1.12 8.72 -112.27 2 6 2 83 387.439 5 ↓
Lo Low (pH 4.5-6) 2.15 7.77 -41.14 2 6 1 85 386.431 4 ↓
Lo Low (pH 4.5-6) 2.15 7.77 -50.69 2 6 1 85 386.431 4 ↓
Lo Low (pH 4.5-6) 2.15 8.08 -122.76 3 6 2 86 387.439 4 ↓

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