Molecule ID: mol20540
SMILES: CCCCCCOc1cc(N)ccc1C(=O)O
InChI: InChI=1S/C13H19NO3/c1-2-3-4-5-8-17-12-9-10(14)6-7-11(12)13(15)16/h6-7,9H,2-5,8,14H2,1H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.37 | OCHEM | 0 » -1 |
| 5.37 | Baltruschat ChEMBL | 0 » -1 |
| 5.37 | AttenGpKa training set | 0 » -1 |