Molecule ID: mol11729
SMILES: O=C(O)CCCC(=O)NOCc1ccccc1
InChI: InChI=1S/C12H15NO4/c14-11(7-4-8-12(15)16)13-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | OCHEM | 0 » -1 |
| 4.70 | Datawarrior | 0 » -1 |
| 4.70 | AttenGpKa training set | 0 » -1 |
| 10.20 | Datawarrior | -1 » -2 |
| 10.20 | AttenGpKa training set | -1 » -2 |