Molecule ID: mol3813
SMILES: O/N=C/c1cccnc1
InChI: InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.94 | IUPAC digitized pKa | 1 » 0 |
| 3.94 | Datawarrior | 1 » 0 |
| 3.94 | QSARToolbox | 1 » 0 |
| 4.07 | IUPAC digitized pKa | 1 » 0 |
| 10.20 | QSARToolbox | 0 » -1 |
| 10.20 | IUPAC digitized pKa | 0 » -1 |
| 10.26 | Datawarrior | 0 » -1 |
| 10.32 | QSARToolbox | 0 » -1 |
| 10.32 | IUPAC digitized pKa | 0 » -1 |
| 10.39 | IUPAC digitized pKa | 0 » -1 |
| 10.53 | AttenGpKa training set | 0 » -1 |