Molecule ID: mol5102
SMILES: O=[N+]([O-])c1cc2cccnc2c2ncccc12
InChI: InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.21 | AttenGpKa training set | 1 » 0 |
| 3.23 | QSARToolbox | 1 » 0 |
| 3.33 | QSARToolbox | 1 » 0 |
| 3.33 | IUPAC digitized pKa | 1 » 0 |
| 3.55 | IUPAC digitized pKa | 1 » 0 |