Molecule ID: mol13960
SMILES: COC(=O)CC(=O)c1cccnc1
InChI: InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.98 | OCHEM | 0 » -1 |
| 8.98 | QSARToolbox | 0 » -1 |
| 8.98 | Datawarrior | 0 » -1 |
| 8.98 | AttenGpKa training set | 0 » -1 |