Molecule ID: mol4516
SMILES: OCCn1cnc2ccccc21
InChI: InChI=1S/C9H10N2O/c12-6-5-11-7-10-8-3-1-2-4-9(8)11/h1-4,7,12H,5-6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.26 | IUPAC digitized pKa | 1 » 0 |
| 5.26 | OCHEM | 1 » 0 |
| 5.26 | OCHEM | 1 » 0 |
| 5.29 | QSARToolbox | 1 » 0 |
| 5.29 | Datawarrior | 1 » 0 |
| 5.29 | OCHEM | 1 » 0 |
| 5.29 | AttenGpKa training set | 1 » 0 |