Molecule ID: mol5187
SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12
InChI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.05 | QSARToolbox | 1 » 0 |
| 6.16 | QSARToolbox | 1 » 0 |
| 6.59 | QSARToolbox | 1 » 0 |
| 6.76 | QSARToolbox | 1 » 0 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |
| 7.61 | IUPAC digitized pKa | 1 » 0 |
| 7.73 | Datawarrior | 1 » 0 |
| 7.73 | OCHEM | 1 » 0 |
| 8.00 | AttenGpKa training set | 1 » 0 |
| 12.50 | QSARToolbox | 0 » -1 |
| 12.50 | QSARToolbox | 0 » -1 |
| 13.46 | Datawarrior | 0 » -1 |
| 13.46 | OCHEM | 0 » -1 |
| 14.50 | AttenGpKa training set | 0 » -1 |