Molecule ID: mol5009
SMILES: Oc1cccc2nc3ccccc3cc12
InChI: InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.00 | AttenGpKa training set | 1 » 0 |
| 5.04 | IUPAC digitized pKa | 1 » 0 |
| 5.17 | IUPAC digitized pKa | 1 » 0 |
| 5.35 | IUPAC digitized pKa | 1 » 0 |
| 5.35 | OCHEM | 1 » 0 |
| 5.52 | IUPAC digitized pKa | 1 » 0 |
| 8.31 | IUPAC digitized pKa | 0 » -1 |