Molecule ID: mol2902

SMILES: Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1

InChI: InChI=1S/C26H32N6O/c1-19-16-20(2)28-25(27-19)31-14-11-26(12-15-31)10-7-13-32(24(26)33)18-23-22(17-30(3)29-23)21-8-5-4-6-9-21/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3

Experimental Macro pKa Values

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