Molecule ID: mol29533
SMILES: O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.16 | QSARToolbox | 0 » -1 |
| 5.25 | QSARToolbox | 0 » -1 |
| 5.25 | QSARToolbox | 0 » -1 |
| 5.25 | QSARToolbox | 0 » -1 |
| 5.27 | QSARToolbox | 0 » -1 |
| 5.40 | OCHEM | 0 » -1 |
| 5.40 | OCHEM | 0 » -1 |
| 5.40 | AttenGpKa training set | 0 » -1 |
| 5.60 | QSARToolbox | 0 » -1 |
| 5.63 | QSARToolbox | 0 » -1 |
| 5.66 | QSARToolbox | 0 » -1 |
| 5.82 | QSARToolbox | 0 » -1 |
| 10.30 | AttenGpKa training set | -1 » -2 |
| 10.90 | QSARToolbox | -1 » -2 |