Molecule ID: mol29765
SMILES: O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.62 | QSARToolbox | 1 » 0 |
| 1.80 | OCHEM | 1 » 0 |
| 1.80 | AttenGpKa training set | 1 » 0 |
| 11.10 | AttenGpKa training set | -1 » -2 |
| 11.24 | QSARToolbox | -1 » -2 |
| 11.24 | QSARToolbox | -1 » -2 |