Molecule ID: mol5355
SMILES: N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChI: InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.17 | IUPAC digitized pKa | 1 » 0 |
| 2.70 | QSARToolbox | 1 » 0 |
| 9.00 | IUPAC digitized pKa | 0 » -1 |
| 9.10 | QSARToolbox | 0 » -1 |