Molecule ID: mol5039
SMILES: Oc1ccc2cnc3ccccc3c2c1
InChI: InChI=1S/C13H9NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h1-8,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.31 | QSARToolbox | 1 » 0 |
| 5.31 | IUPAC digitized pKa | 1 » 0 |
| 5.35 | OCHEM | 1 » 0 |
| 5.35 | QSARToolbox | 1 » 0 |
| 5.35 | Datawarrior | 1 » 0 |
| 5.35 | AttenGpKa training set | 1 » 0 |
| 8.43 | Datawarrior | 0 » -1 |
| 8.43 | AttenGpKa training set | 0 » -1 |
| 8.43 | OCHEM | 0 » -1 |
| 8.47 | IUPAC digitized pKa | 0 » -1 |
| 8.47 | QSARToolbox | 0 » -1 |