Molecule ID: mol31209
SMILES: COC(=O)/C=C(\O)c1ccc[n+](C)c1
InChI: InChI=1S/C10H11NO3/c1-11-5-3-4-8(7-11)9(12)6-10(13)14-2/h3-7H,1-2H3/p+1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.73 | OCHEM | 1 » 0 |
| 5.73 | AttenGpKa training set | 1 » 0 |
| 5.73 | QSARToolbox | 1 » 0 |