Molecule ID: mol2453
SMILES: Oc1ccc(O)nn1
InChI: InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.20 | Datawarrior | 1 » 0 |
| -2.20 | OCHEM | 1 » 0 |
| -2.20 | AttenGpKa training set | 1 » 0 |
| -2.20 | AttenGpKa training set | 1 » 0 |
| 2.20 | QSARToolbox | 1 » 0 |
| 5.17 | QSARToolbox | 0 » -1 |
| 5.65 | QSARToolbox | 0 » -1 |
| 5.65 | AttenGpKa training set | 0 » -1 |
| 5.67 | IUPAC digitized pKa | 0 » -1 |
| 5.67 | AttenGpKa training set | 0 » -1 |
| 5.71 | IUPAC digitized pKa | 0 » -1 |
| 5.73 | Datawarrior | 0 » -1 |
| 5.76 | QSARToolbox | 0 » -1 |
| 13.00 | Datawarrior | -1 » -2 |
| 13.00 | OCHEM | -1 » -2 |
| 13.00 | Hunt | -1 » -2 |
| 13.00 | QSARToolbox | -1 » -2 |
| 13.00 | AttenGpKa training set | -1 » -2 |
| 13.00 | AttenGpKa training set | -1 » -2 |
| 13.30 | IUPAC digitized pKa | -1 » -2 |