Molecule ID: mol18106
SMILES: O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChI: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.39 | QSARToolbox | 1 » 0 |
| 0.39 | OCHEM | 1 » 0 |
| 1.30 | AttenGpKa training set | 1 » 0 |
| 11.03 | QSARToolbox | -1 » -2 |
| 11.03 | QSARToolbox | -1 » -2 |
| 11.50 | Baltruschat ChEMBL | -1 » -2 |
| 11.50 | AttenGpKa training set | -1 » -2 |