Molecule ID: mol20536
SMILES: CCCOc1cc(N)ccc1C(=O)O
InChI: InChI=1S/C10H13NO3/c1-2-5-14-9-6-7(11)3-4-8(9)10(12)13/h3-4,6H,2,5,11H2,1H3,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.96 | OCHEM | 0 » -1 |
| 4.96 | Baltruschat ChEMBL | 0 » -1 |
| 4.96 | AttenGpKa training set | 0 » -1 |