Molecule ID: mol1387
SMILES: Oc1ccccn1
InChI: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.75 | Datawarrior | 1 » 0 |
| 0.75 | OCHEM | 1 » 0 |
| 0.75 | OCHEM | 1 » 0 |
| 0.75 | OCHEM | 1 » 0 |
| 0.75 | QSARToolbox | 1 » 0 |
| 0.75 | QSARToolbox | 1 » 0 |
| 0.75 | QSARToolbox | 1 » 0 |
| 1.00 | AttenGpKa training set | 1 » 0 |
| 1.25 | IUPAC digitized pKa | 1 » 0 |
| 1.25 | QSARToolbox | 1 » 0 |
| 11.62 | QSARToolbox | 0 » -1 |
| 11.62 | QSARToolbox | 0 » -1 |
| 11.62 | OCHEM | 0 » -1 |
| 11.62 | Hunt | 0 » -1 |
| 11.62 | AttenGpKa training set | 0 » -1 |
| 11.65 | QSARToolbox | 0 » -1 |
| 11.65 | IUPAC digitized pKa | 0 » -1 |
| 11.68 | Datawarrior | 0 » -1 |
| 11.68 | OCHEM | 0 » -1 |
| 11.70 | QSARToolbox | 0 » -1 |
| 11.70 | QSARToolbox | 0 » -1 |
| 11.74 | QSARToolbox | 0 » -1 |
| 11.80 | OCHEM | 0 » -1 |
| 11.80 | OCHEM | 0 » -1 |
| 11.99 | QSARToolbox | 0 » -1 |
| 11.99 | IUPAC digitized pKa | 0 » -1 |