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)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.45 | Baltruschat ChEMBL | 2 » 1 |