Molecule ID: mol12659
SMILES: N#CC(C(=O)O)c1ccccc1
InChI: InChI=1S/C9H7NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.99 | OCHEM | 0 » -1 |
| 1.68 | QSARToolbox | 0 » -1 |
| 1.68 | QSARToolbox | 0 » -1 |
| 1.68 | AttenGpKa training set | 0 » -1 |
| 1.77 | Datawarrior | 0 » -1 |
| 1.88 | QSARToolbox | 0 » -1 |
| 8.22 | AttenGpKa training set | -1 » -2 |
| 15.19 | AttenGpKa training set | -1 » -2 |