Molecule ID: mol5484
SMILES: COc1ccc(C[C@H](N)C(=O)O)cc1
InChI: InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.21 | IUPAC digitized pKa | 1 » 0 |
| 2.26 | AttenGpKa training set | 1 » 0 |
| 9.27 | IUPAC digitized pKa | 0 » -1 |
| 9.31 | AttenGpKa training set | 0 » -1 |
| 9.35 | IUPAC digitized pKa | 0 » -1 |