Molecule ID: mol7230
SMILES: CC(C)c1c(O)ncnc1Cl
InChI: InChI=1S/C7H9ClN2O/c1-4(2)5-6(8)9-3-10-7(5)11/h3-4H,1-2H3,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.91 | QSARToolbox | 1 » 0 |
| -0.91 | IUPAC digitized pKa | 1 » 0 |
| 8.13 | IUPAC digitized pKa | 0 » -1 |
| 8.13 | QSARToolbox | 0 » -1 |