Molecule ID: mol8468
SMILES: CCc1cc(N)cc(CC)c1C(=O)O
InChI: InChI=1S/C11H15NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.58 | IUPAC digitized pKa | 1 » 0 |
| 2.78 | AttenGpKa training set | 1 » 0 |
| 4.76 | IUPAC digitized pKa | 0 » -1 |
| 4.76 | AttenGpKa training set | 0 » -1 |