Molecule ID: mol14209
SMILES: O=C(NCO)c1ccccc1
InChI: InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 13.05 | Datawarrior | -1 » -2 |
| 13.05 | OCHEM | -1 » -2 |
| 13.05 | AttenGpKa training set | -1 » -2 |
| 13.05 | QSARToolbox | -1 » -2 |
| 13.10 | QSARToolbox | -1 » -2 |