Molecule ID: mol1390
SMILES: Oc1ccc2ccccc2n1
InChI: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.31 | QSARToolbox | 1 » 0 |
| -0.31 | AttenGpKa training set | 1 » 0 |
| 0.31 | Datawarrior | 1 » 0 |
| 0.31 | OCHEM | 1 » 0 |
| 0.31 | QSARToolbox | 1 » 0 |
| 11.74 | QSARToolbox | 0 » -1 |
| 11.74 | Datawarrior | 0 » -1 |
| 11.74 | OCHEM | 0 » -1 |
| 11.74 | AttenGpKa training set | 0 » -1 |
| 11.76 | IUPAC digitized pKa | 0 » -1 |
| 11.76 | Hunt | 0 » -1 |
| 11.76 | OCHEM | 0 » -1 |
| 11.76 | OCHEM | 0 » -1 |
| 11.76 | QSARToolbox | 0 » -1 |