Molecule ID: mol5011
SMILES: Oc1ccc2cc3ccccc3nc2c1
InChI: InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.74 | IUPAC digitized pKa | 1 » 0 |
| 4.90 | IUPAC digitized pKa | 1 » 0 |
| 5.10 | IUPAC digitized pKa | 1 » 0 |
| 5.40 | AttenGpKa training set | 1 » 0 |
| 9.52 | IUPAC digitized pKa | 0 » -1 |