Molecule ID: mol12978
SMILES: O=C(O)CCc1c[nH]cn1
InChI: InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.88 | QSARToolbox | 1 » 0 |
| 4.00 | Datawarrior | 1 » 0 |
| 4.00 | OCHEM | 1 » 0 |
| 4.00 | QSARToolbox | 1 » 0 |
| 7.55 | Datawarrior | 0 » -1 |
| 7.55 | QSARToolbox | 0 » -1 |
| 7.55 | QSARToolbox | 0 » -1 |
| 7.55 | OCHEM | 0 » -1 |
| 7.56 | AttenGpKa training set | 0 » -1 |