Molecule ID: mol2530
SMILES: Oc1nc(O)nc(O)n1
InChI: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.70 | AttenGpKa training set | 0 » -1 |
| 6.78 | OCHEM | 0 » -1 |
| 6.78 | OCHEM | 0 » -1 |
| 6.78 | Hunt | 0 » -1 |
| 6.78 | OCHEM | 0 » -1 |
| 6.88 | QSARToolbox | 0 » -1 |
| 10.10 | AttenGpKa training set | -1 » -2 |
| 10.60 | AttenGpKa training set | -1 » -2 |
| 11.40 | QSARToolbox | -1 » -2 |
| 14.00 | AttenGpKa training set | -2 » -3 |