Molecule ID: mol36129

SMILES: O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(=O)O)c1O

InChI: InChI=1S/C16H20N2O12S/c19-12(20)5-17(6-13(21)22)3-9-1-11(31(28,29)30)2-10(16(9)27)4-18(7-14(23)24)8-15(25)26/h1-2,27H,3-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29,30)

Experimental Macro pKa Values

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