Molecule ID: mol17077
SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.17 | OCHEM | 1 » 0 |
| 3.17 | QSARToolbox | 1 » 0 |
| 3.40 | OCHEM | 1 » 0 |
| 3.40 | Baltruschat ChEMBL | 1 » 0 |
| 3.42 | AttenGpKa training set | 1 » 0 |
| 3.50 | OCHEM | 1 » 0 |
| 3.55 | Baltruschat ChEMBL | 1 » 0 |
| 3.55 | Baltruschat ChEMBL | 1 » 0 |
| 3.60 | OCHEM | 1 » 0 |
| 3.60 | Baltruschat ChEMBL | 1 » 0 |