UCSF

ZINC33755713

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 17th, 2009 38 Yes

Popular Name: 7-(3-N-Methylisonicotinoyloxyethylamino)-2-(hydroxypropyl)theophylline isonicotinate; 7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinate; LS-149588; Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl 7-(3-N-Methylisonicotinoyloxyeth…

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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) 1.09 12.8 -67.03 1 13 1 145 522.542 12 ↓
Hi High (pH 8-9.5) 1.09 10.46 -22.71 0 13 0 143 521.534 12 ↓

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