Molecule ID: mol2617

SMILES: Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21

InChI: InChI=1S/C26H20ClN9O/c1-33-11-16(10-28)8-21(33)23-22-24-31-30-14-35(24)26(37)34(12-15-2-3-15)25(22)32-36(23)13-17-6-7-29-20-5-4-18(27)9-19(17)20/h4-9,11,14-15H,2-3,12-13H2,1H3

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.16 Manchester 2 » 1
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Charge States and Microspecies Visualization