Molecule ID: mol5438
SMILES: C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChI: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.21 | Baltruschat ChEMBL | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |
| 2.22 | IUPAC digitized pKa | 1 » 0 |
| 2.22 | OCHEM | 1 » 0 |
| 2.22 | OCHEM | 1 » 0 |
| 2.22 | OCHEM | 1 » 0 |
| 8.94 | QSARToolbox | 0 » -1 |
| 12.66 | OCHEM | -2 » -3 |
| 12.66 | Baltruschat ChEMBL | -2 » -3 |