Molecule ID: mol4517
SMILES: OCn1cnc2ccccc21
InChI: InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.41 | IUPAC digitized pKa | 1 » 0 |
| 5.41 | OCHEM | 1 » 0 |
| 5.41 | OCHEM | 1 » 0 |
| 5.44 | Datawarrior | 1 » 0 |
| 5.44 | AttenGpKa training set | 1 » 0 |
| 5.44 | QSARToolbox | 1 » 0 |
| 5.44 | OCHEM | 1 » 0 |