Molecule ID: mol37948

SMILES: O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O

InChI: InChI=1S/C42H39N7O15S3/c50-37-28(34-7-1-4-10-43-34)19-25(65(56,57)58)22-31(37)40(53)46-13-16-49(17-14-47-41(54)32-23-26(66(59,60)61)20-29(38(32)51)35-8-2-5-11-44-35)18-15-48-42(55)33-24-27(67(62,63)64)21-30(39(33)52)36-9-3-6-12-45-36/h1-12,19-24,50-52H,13-18H2,(H,46,53)(H,47,54)(H,48,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)

Experimental Macro pKa Values

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