Molecule ID: mol23566
SMILES: CCC(C(=O)O)N(C(C)=O)c1ccccc1C
InChI: InChI=1S/C13H17NO3/c1-4-11(13(16)17)14(10(3)15)12-8-6-5-7-9(12)2/h5-8,11H,4H2,1-3H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.04 | AttenGpKa training set | 0 » -1 |