Molecule ID: mol5012
SMILES: Oc1c2ccccc2nc2ccccc12
InChI: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.32 | AttenGpKa training set | 1 » 0 |
| -0.32 | QSARToolbox | 1 » 0 |
| 0.32 | OCHEM | 1 » 0 |
| 0.32 | QSARToolbox | 1 » 0 |
| 0.32 | Datawarrior | 1 » 0 |
| 12.00 | AttenGpKa training set | 0 » -1 |