Molecule ID: mol19876

SMILES: COc1ccc(CCNCC(O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC

InChI: InChI=1S/C28H33N3O4S/c1-33-25-11-7-21(16-26(25)34-2)13-14-29-17-22(32)19-35-23-9-5-20(6-10-23)8-12-28-30-18-24(31-28)27-4-3-15-36-27/h3-7,9-11,15-16,18,22,29,32H,8,12-14,17,19H2,1-2H3,(H,30,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization