Molecule ID: mol4989
SMILES: O=C(O)c1cccc2cc3ccccc3nc12
InChI: InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | AttenGpKa training set | 1 » 0 |
| 3.10 | QSARToolbox | 1 » 0 |
| 7.70 | OCHEM | 0 » -1 |
| 7.72 | QSARToolbox | 0 » -1 |
| 7.72 | OCHEM | 0 » -1 |
| 7.72 | Datawarrior | 0 » -1 |
| 7.72 | AttenGpKa training set | 0 » -1 |
| 7.76 | IUPAC digitized pKa | 0 » -1 |
| 7.76 | QSARToolbox | 0 » -1 |
| 7.98 | QSARToolbox | 0 » -1 |