Molecule ID: mol12385
SMILES: CC(=O)n1cccn1
InChI: InChI=1S/C5H6N2O/c1-5(8)7-4-2-3-6-7/h2-4H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.94 | AttenGpKa training set | 1 » 0 |
| 3.16 | Datawarrior | 1 » 0 |
| 3.16 | QSARToolbox | 1 » 0 |
| 3.16 | OCHEM | 1 » 0 |