Molecule ID: mol4026
SMILES: COc1ccc(OC)nn1
InChI: InChI=1S/C6H8N2O2/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.31 | OCHEM | 1 » 0 |
| 1.61 | IUPAC digitized pKa | 1 » 0 |
| 1.61 | Datawarrior | 1 » 0 |
| 1.61 | OCHEM | 1 » 0 |
| 1.61 | AttenGpKa training set | 1 » 0 |
| 1.61 | QSARToolbox | 1 » 0 |
| 1.61 | QSARToolbox | 1 » 0 |