Molecule ID: mol4698
SMILES: Oc1cnc2cnccc2n1
InChI: InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.75 | IUPAC digitized pKa | 1 » 0 |
| 3.75 | QSARToolbox | 1 » 0 |
| 3.76 | QSARToolbox | 1 » 0 |
| 3.76 | IUPAC digitized pKa | 1 » 0 |
| 7.90 | IUPAC digitized pKa | 0 » -1 |
| 7.90 | QSARToolbox | 0 » -1 |
| 7.91 | QSARToolbox | 0 » -1 |
| 7.91 | IUPAC digitized pKa | 0 » -1 |