Molecule ID: mol3676
SMILES: Oc1ccnc(O)c1
InChI: InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.37 | IUPAC digitized pKa | 1 » 0 |
| 1.37 | Datawarrior | 1 » 0 |
| 1.37 | OCHEM | 1 » 0 |
| 1.37 | AttenGpKa training set | 1 » 0 |
| 1.37 | QSARToolbox | 1 » 0 |
| 1.37 | QSARToolbox | 1 » 0 |
| 6.50 | Datawarrior | 0 » -1 |
| 6.50 | AttenGpKa training set | 0 » -1 |
| 6.54 | QSARToolbox | 0 » -1 |
| 6.55 | IUPAC digitized pKa | 0 » -1 |
| 13.00 | IUPAC digitized pKa | -1 » -2 |
| 13.00 | Datawarrior | -1 » -2 |
| 13.00 | OCHEM | -1 » -2 |
| 13.00 | QSARToolbox | -1 » -2 |
| 13.00 | AttenGpKa training set | -1 » -2 |