Molecule ID: mol20372

SMILES: Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1

InChI: InChI=1S/C28H31N5O4S/c1-19-16-21(23-4-2-3-5-24(23)30-19)18-37-22-8-6-20(7-9-22)26(35)31-28(17-25(34)32-36)10-13-33(14-11-28)27-29-12-15-38-27/h2-9,16,36H,10-15,17-18H2,1H3,(H,31,35)(H,32,34)

Experimental Macro pKa Values

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