Molecule ID: mol4990
SMILES: O=C(O)c1c2ccccc2nc2ccccc12
InChI: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | Datawarrior | 0 » -1 |
| 3.00 | OCHEM | 0 » -1 |
| 3.00 | QSARToolbox | 0 » -1 |
| 3.00 | QSARToolbox | 0 » -1 |
| 3.00 | AttenGpKa training set | 0 » -1 |
| 3.00 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 0 » -1 |
| 5.00 | Datawarrior | 0 » -1 |
| 5.00 | OCHEM | 0 » -1 |
| 5.00 | QSARToolbox | 0 » -1 |
| 5.00 | QSARToolbox | 0 » -1 |
| 5.00 | QSARToolbox | 0 » -1 |
| 5.00 | AttenGpKa training set | 0 » -1 |