Molecule ID: mol420
SMILES: CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChI: InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | Baltruschat ChEMBL | 2 » 1 |
| 6.60 | AttenGpKa training set | 1 » 0 |
| 7.48 | OCHEM | 1 » 0 |
| 7.48 | Baltruschat ChEMBL | 1 » 0 |
| 7.50 | OCHEM | 1 » 0 |
| 7.50 | Settimo | 1 » 0 |
| 7.50 | Settimo | 1 » 0 |
| 7.78 | OCHEM | 1 » 0 |
| 11.16 | Baltruschat ChEMBL | 1 » 0 |