Molecule ID: mol14122
SMILES: COCC1=C(C(=O)O)CCC1
InChI: InChI=1S/C8H12O3/c1-11-5-6-3-2-4-7(6)8(9)10/h2-5H2,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.50 | Datawarrior | 0 » -1 |
| 4.50 | OCHEM | 0 » -1 |
| 4.50 | QSARToolbox | 0 » -1 |
| 4.50 | QSARToolbox | 0 » -1 |