Molecule ID: mol36158

SMILES: O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O

InChI: InChI=1S/C27H30N6O8/c34-24(35)15-31(16-25(36)37)9-11-33(12-10-32(17-26(38)39)18-27(40)41)19-13-22(20-5-1-3-7-28-20)30-23(14-19)21-6-2-4-8-29-21/h1-8,13-14H,9-12,15-18H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.65 QSARToolbox -2 » -3
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Charge States and Microspecies Visualization