Molecule ID: mol5036
SMILES: Oc1ccc2c(c1)ncc1ccccc12
InChI: InChI=1S/C13H9NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-8,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.78 | IUPAC digitized pKa | 1 » 0 |
| 4.78 | QSARToolbox | 1 » 0 |
| 4.82 | Datawarrior | 1 » 0 |
| 4.82 | AttenGpKa training set | 1 » 0 |
| 4.82 | QSARToolbox | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 8.79 | QSARToolbox | 0 » -1 |
| 8.79 | Datawarrior | 0 » -1 |
| 8.79 | OCHEM | 0 » -1 |
| 8.79 | AttenGpKa training set | 0 » -1 |
| 8.83 | QSARToolbox | 0 » -1 |
| 8.83 | IUPAC digitized pKa | 0 » -1 |