Molecule ID: mol2622

SMILES: Cc1[nH]c(C(=O)NC2CCN(c3cc(-c4nnn[nH]4)cc(Cl)n3)CC2)c(Cl)c1Cl

InChI: InChI=1S/C17H17Cl3N8O/c1-8-13(19)14(20)15(21-8)17(29)22-10-2-4-28(5-3-10)12-7-9(6-11(18)23-12)16-24-26-27-25-16/h6-7,10,21H,2-5H2,1H3,(H,22,29)(H,24,25,26,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.82 Manchester 0 » -1
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Charge States and Microspecies Visualization