Molecule ID: mol19851
SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChI: InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.95 | Baltruschat ChEMBL | 2 » 1 |
| 7.16 | AttenGpKa training set | 2 » 1 |
| 8.05 | AttenGpKa training set | 1 » 0 |
| 11.40 | AttenGpKa training set | 1 » 0 |
| 11.49 | OCHEM | 1 » 0 |