Molecule ID: mol20550
SMILES: CCCCCCOc1cc(C(=O)O)ccc1N
InChI: InChI=1S/C13H19NO3/c1-2-3-4-5-8-17-12-9-10(13(15)16)6-7-11(12)14/h6-7,9H,2-5,8,14H2,1H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.47 | OCHEM | 0 » -1 |
| 4.47 | Baltruschat ChEMBL | 0 » -1 |
| 4.47 | AttenGpKa training set | 0 » -1 |