Molecule ID: mol12555
SMILES: O=C(O)C#COc1ccccc1
InChI: InChI=1S/C9H6O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.09 | OCHEM | 0 » -1 |
| 3.09 | QSARToolbox | 0 » -1 |
| 3.09 | QSARToolbox | 0 » -1 |
| 3.09 | Datawarrior | 0 » -1 |
| 3.09 | OCHEM | 0 » -1 |
| 3.09 | AttenGpKa training set | 0 » -1 |