Molecule ID: mol23233
SMILES: CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
InChI: InChI=1S/C17H17NO5/c1-3-18(4-2)15(19)14-12(17(22)23)9-8-10-6-5-7-11(13(10)14)16(20)21/h5-9H,3-4H2,1-2H3,(H,20,21)(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.90 | AttenGpKa training set | 1 » 0 |
| 3.45 | AttenGpKa training set | -1 » -2 |
| 4.27 | AttenGpKa training set | -1 » -2 |