Molecule ID: mol4731
SMILES: Nc1nc(O)nc2nccnc12
InChI: InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.95 | IUPAC digitized pKa | 1 » 0 |
| 2.99 | AttenGpKa training set | 1 » 0 |
| 3.05 | IUPAC digitized pKa | 1 » 0 |
| 3.19 | IUPAC digitized pKa | 1 » 0 |
| 3.21 | AttenGpKa training set | 1 » 0 |
| 3.21 | QSARToolbox | 1 » 0 |
| 9.97 | AttenGpKa training set | 0 » -1 |
| 9.97 | QSARToolbox | 0 » -1 |
| 9.99 | IUPAC digitized pKa | 0 » -1 |
| 10.24 | IUPAC digitized pKa | 0 » -1 |