Molecule ID: mol26577

SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21

InChI: InChI=1S/C31H36N2O8S2/c1-30(2)23-20-22(43(39,40)41)13-14-25(23)32-27(30)10-6-5-7-11-28-31(3,4)24-18-21(19-29(34)35)12-15-26(24)33(28)16-8-9-17-42(36,37)38/h5-7,10-15,18,20H,8-9,16-17,19H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/b7-5+,10-6+,28-11+

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.50 AttenGpKa training set -2 » -3
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Charge States and Microspecies Visualization