Molecule ID: mol14153
SMILES: O=C(O)c1nc[nH]c1C(=O)O
InChI: InChI=1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.53 | AttenGpKa training set | 1 » 0 |
| 2.93 | AttenGpKa training set | 0 » -1 |
| 4.27 | Datawarrior | 0 » -1 |
| 4.27 | OCHEM | 0 » -1 |
| 4.55 | QSARToolbox | 0 » -1 |
| 4.55 | QSARToolbox | 0 » -1 |
| 8.04 | AttenGpKa training set | -1 » -2 |
| 8.49 | OCHEM | -1 » -2 |
| 8.49 | Datawarrior | -1 » -2 |
| 9.18 | QSARToolbox | -1 » -2 |
| 13.42 | AttenGpKa training set | -2 » -3 |