Molecule ID: mol4766
SMILES: OC1=Nc2cncnc2NC1
InChI: InChI=1S/C6H6N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1,3H,2H2,(H,10,11)(H,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.76 | IUPAC digitized pKa | 1 » 0 |
| 4.78 | AttenGpKa training set | 1 » 0 |
| 4.87 | QSARToolbox | 1 » 0 |
| 10.54 | QSARToolbox | 0 » -1 |
| 10.55 | AttenGpKa training set | 0 » -1 |
| 10.56 | IUPAC digitized pKa | 0 » -1 |