Molecule ID: mol5445
SMILES: O=C(O)CNc1ccccc1
InChI: InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.83 | IUPAC digitized pKa | 1 » 0 |
| 1.83 | QSARToolbox | 1 » 0 |
| 3.98 | AttenGpKa training set | 0 » -1 |
| 4.39 | IUPAC digitized pKa | 0 » -1 |
| 4.59 | IUPAC digitized pKa | 0 » -1 |