Molecule ID: mol21313

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC3OC(CO)C(O)C(O)C3NC(C)=O)cccc12

InChI: InChI=1S/C29H32N4O9S/c1-15(35)30-26-28(37)27(36)23(14-34)42-29(26)41-21-10-6-8-18-24(17-7-4-5-9-19(17)31-25(18)21)32-20-12-11-16(13-22(20)40-2)33-43(3,38)39/h4-13,23,26-29,33-34,36-37H,14H2,1-3H3,(H,30,35)(H,31,32)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.35 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization