Molecule ID: mol4794
SMILES: Oc1nc(O)c2nccnc2n1
InChI: InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | AttenGpKa training set | 1 » 0 |
| 7.91 | QSARToolbox | 0 » -1 |
| 7.91 | IUPAC digitized pKa | 0 » -1 |
| 7.91 | AttenGpKa training set | 0 » -1 |
| 7.94 | IUPAC digitized pKa | 0 » -1 |
| 7.95 | QSARToolbox | 0 » -1 |
| 7.95 | IUPAC digitized pKa | 0 » -1 |
| 7.95 | IUPAC digitized pKa | 0 » -1 |