Molecule ID: mol4871
SMILES: Oc1ncc2[nH]c(O)nc2n1
InChI: InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | IUPAC digitized pKa | 1 » 0 |
| 7.40 | IUPAC digitized pKa | 0 » -1 |
| 7.45 | QSARToolbox | 0 » -1 |
| 7.45 | IUPAC digitized pKa | 0 » -1 |
| 7.45 | AttenGpKa training set | 0 » -1 |
| 12.00 | AttenGpKa training set | -2 » -3 |
| 12.30 | IUPAC digitized pKa | -2 » -3 |