Molecule ID: mol2191
SMILES: C=CCc1c(C)nc(O)nc1C
InChI: InChI=1S/C9H12N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4H,1,5H2,2-3H3,(H,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.91 | IUPAC digitized pKa | 1 » 0 |
| 10.74 | IUPAC digitized pKa | 0 » -1 |
| 10.74 | Hunt | 0 » -1 |