UCSF

ZINC13451574

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 33 No

Popular Name: (5R)-3-hydroxy-4-(4-isopropoxy-3-methyl-benzoyl)-5-(3-pyridyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one (5R)-3-hydroxy-4-(4-isopropoxy-3…

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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) 2.48 8.74 -64.95 0 7 -1 95 442.495 7 ↓
Mid Mid (pH 6-8) 2.92 7.6 -29 1 7 0 93 443.503 6 ↓
Mid Mid (pH 6-8) 1.89 8.58 -26.48 0 7 0 89 443.503 7 ↓
Lo Low (pH 4.5-6) 2.48 8.21 -42.77 2 7 1 94 444.511 7 ↓
Lo Low (pH 4.5-6) 2.48 8.5 -112.38 3 7 2 95 445.519 7 ↓
Lo Low (pH 4.5-6) 2.48 8.22 -43.91 2 7 1 94 444.511 7 ↓
Lo Low (pH 4.5-6) 1.89 8.86 -55.26 1 7 1 91 444.511 7 ↓
Lo Low (pH 4.5-6) 1.89 8.87 -54.56 1 7 1 91 444.511 7 ↓
Lo Low (pH 4.5-6) 1.89 9.15 -126.87 2 7 2 92 445.519 7 ↓

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