Molecule ID: mol3326
SMILES: O=C(Nc1ccccc1)c1ccccc1
InChI: InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.26 | IUPAC digitized pKa | 1 » 0 |
| 1.30 | AttenGpKa training set | 1 » 0 |
| 12.66 | QSARToolbox | 0 » -1 |
| 13.70 | AttenGpKa training set | 0 » -1 |