Molecule ID: mol21038

SMILES: CN(Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1

InChI: InChI=1S/C21H22BrN7O5/c1-29(9-11-8-25-19-17(26-11)16(23)15(22)18(24)28-19)12-4-2-10(3-5-12)20(32)27-13(21(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28)/t13-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.10 Baltruschat ChEMBL -1 » -2
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Charge States and Microspecies Visualization