Molecule ID: mol5014
SMILES: COC(=O)c1c2ccccc2nc2ccccc12
InChI: InChI=1S/C15H11NO2/c1-18-15(17)14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.41 | IUPAC digitized pKa | 1 » 0 |
| 3.41 | OCHEM | 1 » 0 |
| 3.41 | QSARToolbox | 1 » 0 |
| 3.45 | Datawarrior | 1 » 0 |
| 3.45 | OCHEM | 1 » 0 |
| 3.45 | AttenGpKa training set | 1 » 0 |
| 3.45 | QSARToolbox | 1 » 0 |