Molecule ID: mol12661
SMILES: N#CC(=C(O)O)c1ccccc1
InChI: InChI=1S/C9H7NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,11-12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.99 | Datawarrior | 0 » -1 |
| 0.99 | AttenGpKa training set | 0 » -1 |
| 0.99 | QSARToolbox | 0 » -1 |
| 8.61 | AttenGpKa training set | -1 » -2 |
| 8.70 | QSARToolbox | -1 » -2 |
| 8.70 | Datawarrior | -1 » -2 |