Molecule ID: mol4988
SMILES: O=C(O)c1ccc2nc3ccccc3cc2c1
InChI: InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | AttenGpKa training set | 1 » 0 |
| 2.90 | QSARToolbox | 1 » 0 |
| 5.22 | QSARToolbox | 0 » -1 |
| 5.22 | OCHEM | 0 » -1 |
| 5.22 | Datawarrior | 0 » -1 |
| 5.26 | IUPAC digitized pKa | 0 » -1 |
| 5.26 | QSARToolbox | 0 » -1 |
| 5.40 | OCHEM | 0 » -1 |
| 5.42 | QSARToolbox | 0 » -1 |