Molecule ID: mol2823

SMILES: CCc1ncnc(NC(CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br

InChI: InChI=1S/C21H21BrFN3O/c1-3-18(26-21-20(22)19(4-2)24-13-25-21)14-5-9-16(10-6-14)27-17-11-7-15(23)8-12-17/h5-13,18H,3-4H2,1-2H3,(H,24,25,26)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.30 Novartis 1 » 0
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Charge States and Microspecies Visualization