Molecule ID: mol37887

SMILES: CC(=O)N(Cc1cc(CN(Cc2cc(S(=O)(=O)O)cc(O)c2O)C(C)=O)cc(CN(Cc2cc(S(=O)(=O)O)cc(O)c2O)C(C)=O)c1)Cc1cc(S(=O)(=O)O)cc(O)c1O

InChI: InChI=1S/C36H39N3O18S3/c1-19(40)37(16-25-7-28(58(49,50)51)10-31(43)34(25)46)13-22-4-23(14-38(20(2)41)17-26-8-29(59(52,53)54)11-32(44)35(26)47)6-24(5-22)15-39(21(3)42)18-27-9-30(60(55,56)57)12-33(45)36(27)48/h4-12,43-48H,13-18H2,1-3H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.30 QSARToolbox -5 » -6
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Charge States and Microspecies Visualization