Molecule ID: mol12977
SMILES: O=C(O)/C=C/c1c[nH]cn1
InChI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.43 | AttenGpKa training set | 1 » 0 |
| 3.50 | Datawarrior | 1 » 0 |
| 3.50 | QSARToolbox | 1 » 0 |
| 3.50 | QSARToolbox | 1 » 0 |
| 3.50 | QSARToolbox | 1 » 0 |
| 5.80 | AttenGpKa training set | 0 » -1 |
| 5.80 | QSARToolbox | 0 » -1 |
| 5.80 | QSARToolbox | 0 » -1 |
| 5.85 | Datawarrior | 0 » -1 |
| 5.90 | QSARToolbox | 0 » -1 |
| 5.90 | QSARToolbox | 0 » -1 |
| 13.00 | AttenGpKa training set | -1 » -2 |