Molecule ID: mol7378
SMILES: CC(C)c1c(O)ncnc1O
InChI: InChI=1S/C7H10N2O2/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.59 | IUPAC digitized pKa | 1 » 0 |
| -0.59 | QSARToolbox | 1 » 0 |
| 5.42 | IUPAC digitized pKa | 0 » -1 |
| 6.42 | QSARToolbox | 0 » -1 |