UCSF

ZINC22041878

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 25 Yes

Popular Name: 7-(3-(4-Allyl-1-piperazinyl)propyl)theophylline dihydrochloride; LS-149403; Piperazine, 1-allyl-4-(1,3-dimethyl-7-xanthinyl)propyl-; Theophylline, 7-(3-(4-allyl-1-piperazinyl)propyl)-, dihydrochloride 7-(3-(4-Allyl-1-piperazinyl)prop…

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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) 0.90 8.55 -48.38 1 8 1 70 347.443 6 ↓
Hi High (pH 8-9.5) 0.90 6.29 -12.14 0 8 0 68 346.435 6 ↓

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