Molecule ID: mol13610
SMILES: O=C1CC(=O)NC(=S)N1
InChI: InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.23 | AttenGpKa training set | 0 » -1 |
| 2.25 | QSARToolbox | 0 » -1 |
| 3.75 | QSARToolbox | 0 » -1 |
| 4.15 | Datawarrior | 0 » -1 |
| 4.15 | OCHEM | 0 » -1 |
| 10.72 | Datawarrior | -1 » -2 |
| 10.72 | QSARToolbox | -1 » -2 |