Molecule ID: mol4375
SMILES: O=C(O)c1cccc2cccnc12
InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | IUPAC digitized pKa | 1 » 0 |
| 1.82 | IUPAC digitized pKa | 1 » 0 |
| 1.82 | IUPAC digitized pKa | 1 » 0 |
| 1.82 | QSARToolbox | 1 » 0 |
| 1.90 | Datawarrior | 1 » 0 |
| 1.90 | OCHEM | 1 » 0 |
| 2.00 | IUPAC digitized pKa | 1 » 0 |
| 2.00 | AttenGpKa training set | 1 » 0 |
| 2.01 | IUPAC digitized pKa | 1 » 0 |
| 6.71 | AttenGpKa training set | 0 » -1 |
| 6.72 | IUPAC digitized pKa | 0 » -1 |
| 6.77 | IUPAC digitized pKa | 0 » -1 |
| 6.80 | OCHEM | 0 » -1 |
| 6.84 | IUPAC digitized pKa | 0 » -1 |
| 6.87 | IUPAC digitized pKa | 0 » -1 |
| 6.99 | OCHEM | 0 » -1 |
| 6.99 | Datawarrior | 0 » -1 |