Molecule ID: mol13582
SMILES: O=C(O)Cc1nnn[nH]1
InChI: InChI=1S/C3H4N4O2/c8-3(9)1-2-4-6-7-5-2/h1H2,(H,8,9)(H,4,5,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.72 | AttenGpKa training set | 1 » 0 |
| 3.10 | OCHEM | 0 » -1 |
| 3.10 | QSARToolbox | 0 » -1 |
| 3.10 | Datawarrior | 0 » -1 |
| 3.10 | AttenGpKa training set | 0 » -1 |
| 5.32 | Datawarrior | 0 » -1 |
| 5.32 | AttenGpKa training set | 0 » -1 |
| 5.32 | QSARToolbox | 0 » -1 |