Molecule ID: mol18187

SMILES: C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1

InChI: InChI=1S/C21H21N5O3S2/c1-15(13-27)23-19-11-20(25-21(24-19)30-14-17-5-3-2-4-6-17)26-31(28,29)18-9-7-16(12-22)8-10-18/h2-11,15,27H,13-14H2,1H3,(H2,23,24,25,26)/t15-/m1/s1

Experimental Macro pKa Values

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