Molecule ID: mol19886

SMILES: COc1ccc(CCNCC(O)COc2ccc(Cc3nc(-c4cccs4)c[nH]3)cc2)cc1OC

InChI: InChI=1S/C27H31N3O4S/c1-32-24-10-7-20(14-25(24)33-2)11-12-28-16-21(31)18-34-22-8-5-19(6-9-22)15-27-29-17-23(30-27)26-4-3-13-35-26/h3-10,13-14,17,21,28,31H,11-12,15-16,18H2,1-2H3,(H,29,30)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.99 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization