Molecule ID: mol5451
SMILES: COc1ccc(NCC(=O)O)cc1
InChI: InChI=1S/C9H11NO3/c1-13-8-4-2-7(3-5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.08 | IUPAC digitized pKa | 1 » 0 |
| 2.08 | AttenGpKa training set | 1 » 0 |
| 5.10 | IUPAC digitized pKa | 0 » -1 |
| 5.10 | AttenGpKa training set | 0 » -1 |