Molecule ID: mol5038
SMILES: Oc1ccc2c(cnc3ccccc32)c1
InChI: InChI=1S/C13H9NO/c15-10-5-6-11-9(7-10)8-14-13-4-2-1-3-12(11)13/h1-8,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.35 | QSARToolbox | 1 » 0 |
| 4.35 | IUPAC digitized pKa | 1 » 0 |
| 4.39 | QSARToolbox | 1 » 0 |
| 4.39 | OCHEM | 1 » 0 |
| 4.39 | Datawarrior | 1 » 0 |
| 4.39 | AttenGpKa training set | 1 » 0 |
| 8.68 | Datawarrior | 0 » -1 |
| 8.68 | AttenGpKa training set | 0 » -1 |
| 8.68 | OCHEM | 0 » -1 |
| 8.68 | QSARToolbox | 0 » -1 |
| 8.72 | IUPAC digitized pKa | 0 » -1 |
| 8.72 | QSARToolbox | 0 » -1 |