Molecule ID: mol2023
SMILES: C[N+](C)(C)c1cccc(CCC(=O)O)c1
InChI: InChI=1S/C12H17NO2/c1-13(2,3)11-6-4-5-10(9-11)7-8-12(14)15/h4-6,9H,7-8H2,1-3H3/p+1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.17 | IUPAC digitized pKa | 1 » 0 |
| 4.17 | Hunt | 1 » 0 |
| 4.17 | AttenGpKa training set | 1 » 0 |