Molecule ID: mol613
SMILES: COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChI: InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.76 | OCHEM | 1 » 0 |
| 3.76 | Hunt | 1 » 0 |
| 5.30 | Baltruschat ChEMBL | 0 » -1 |
| 5.30 | Baltruschat ChEMBL | 0 » -1 |
| 5.30 | AttenGpKa training set | 0 » -1 |