Molecule ID: mol12346
SMILES: O=C1CCC(O)=C1O
InChI: InChI=1S/C5H6O3/c6-3-1-2-4(7)5(3)8/h6,8H,1-2H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.80 | Datawarrior | 0 » -1 |
| 4.80 | AttenGpKa training set | 0 » -1 |
| 4.80 | QSARToolbox | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 12.90 | Datawarrior | -1 » -2 |
| 12.90 | AttenGpKa training set | -1 » -2 |