Molecule ID: mol29843
SMILES: O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChI: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.50 | AttenGpKa training set | 1 » 0 |
| 1.57 | QSARToolbox | 1 » 0 |
| 10.29 | QSARToolbox | 0 » -1 |
| 10.50 | QSARToolbox | 0 » -1 |
| 10.50 | AttenGpKa training set | 0 » -1 |