Molecule ID: mol19872

SMILES: COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC

InChI: InChI=1S/C27H31N3O4S/c1-18-13-20(27-29-16-22(30-27)26-5-4-12-35-26)7-9-23(18)34-17-21(31)15-28-11-10-19-6-8-24(32-2)25(14-19)33-3/h4-9,12-14,16,21,28,31H,10-11,15,17H2,1-3H3,(H,29,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization