Molecule ID: mol4729
SMILES: Nc1nc(O)c2nccnc2n1
InChI: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.20 | IUPAC digitized pKa | 1 » 0 |
| 2.27 | IUPAC digitized pKa | 1 » 0 |
| 2.31 | QSARToolbox | 1 » 0 |
| 2.31 | AttenGpKa training set | 1 » 0 |
| 2.51 | QSARToolbox | 1 » 0 |
| 7.86 | IUPAC digitized pKa | 0 » -1 |
| 7.92 | AttenGpKa training set | 0 » -1 |
| 7.92 | QSARToolbox | 0 » -1 |
| 7.96 | IUPAC digitized pKa | 0 » -1 |
| 8.02 | QSARToolbox | 0 » -1 |