Molecule ID: mol35661

SMILES: CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)O)cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)O)ccc1N2

InChI: InChI=1S/C33H31N5O9S3/c1-2-37(20-21-4-3-5-27(16-21)49(42,43)44)25-10-15-29-32(19-25)38(24-8-11-26(12-9-24)48(39,40)41)31-18-23(7-14-28(31)36-29)35-30-13-6-22(34)17-33(30)50(45,46)47/h3-19,35-36H,2,20,34H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)

Experimental Macro pKa Values

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