Molecule ID: mol34944

SMILES: CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O

InChI: InChI=1S/C33H36N2O13S/c1-17-9-22(19(3)24(32(17)44)11-34(13-27(36)37)14-28(38)39)31(21-7-5-6-8-26(21)49(46,47)48)23-10-18(2)33(45)25(20(23)4)12-35(15-29(40)41)16-30(42)43/h5-10,44H,11-16H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,46,47,48)/b31-23+

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.90 QSARToolbox -3 » -4
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Charge States and Microspecies Visualization