Molecule ID: mol1616
SMILES: CCCc1c(C)nc(O)nc1C
InChI: InChI=1S/C9H14N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4-5H2,1-3H3,(H,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.89 | QSARToolbox | 1 » 0 |
| 4.17 | IUPAC digitized pKa | 1 » 0 |
| 4.17 | QSARToolbox | 1 » 0 |
| 10.89 | IUPAC digitized pKa | 0 » -1 |
| 10.89 | Hunt | 0 » -1 |