Molecule ID: mol2024
SMILES: C[N+](C)(C)c1ccc(CCC(=O)O)cc1
InChI: InChI=1S/C12H17NO2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3/p+1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.22 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | Hunt | 1 » 0 |
| 4.22 | AttenGpKa training set | 1 » 0 |