UCSF

ZINC31559599

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2009 27 No

Popular Name: 7-(2-((3,4-Dihydroxybenzoylmethyl)amino)ethyl)theophylline; BRN 1231709; D 472; LS-149487; Theophylline, 7-(2-((3,4-dihydroxybenzoylmethyl)amino)ethyl)- 7-(2-((3,4-Dihydroxybenzoylmethy…

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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) -0.32 2.65 -21.31 3 10 0 131 373.369 6 ↓
Hi High (pH 8-9.5) -0.32 3.58 -53.92 2 10 -1 134 372.361 6 ↓
Mid Mid (pH 6-8) -0.32 4 -66.97 4 10 1 136 374.377 6 ↓

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