Molecule ID: mol3440
SMILES: COc1ccc(C(N)=O)cc1
InChI: InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.60 | Datawarrior | 1 » 0 |
| -1.60 | OCHEM | 1 » 0 |
| -1.43 | AttenGpKa training set | 1 » 0 |