Molecule ID: mol7017
SMILES: Nc1ncc(Cl)c(O)n1
InChI: InChI=1S/C4H4ClN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.53 | IUPAC digitized pKa | 1 » 0 |
| 2.53 | AttenGpKa training set | 1 » 0 |
| 7.97 | IUPAC digitized pKa | 0 » -1 |
| 7.97 | OCHEM | 0 » -1 |
| 7.97 | AttenGpKa training set | 0 » -1 |