Molecule ID: mol2250
SMILES: Oc1cccc2cc3ccccc3nc12
InChI: InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/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 |
| 5.01 | AttenGpKa training set | 1 » 0 |
| 5.07 | IUPAC digitized pKa | 1 » 0 |
| 5.07 | OCHEM | 1 » 0 |
| 5.28 | IUPAC digitized pKa | 1 » 0 |
| 5.31 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | OCHEM | 0 » -1 |
| 9.75 | IUPAC digitized pKa | 0 » -1 |
| 9.75 | Hunt | 0 » -1 |
| 9.84 | IUPAC digitized pKa | 0 » -1 |
| 9.84 | AttenGpKa training set | 0 » -1 |