Molecule ID: mol3647
SMILES: O=C(O)c1ccncc1
InChI: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.58 | AttenGpKa training set | 1 » 0 |
| 1.70 | IUPAC digitized pKa | 1 » 0 |
| 1.70 | IUPAC digitized pKa | 1 » 0 |
| 1.70 | OCHEM | 1 » 0 |
| 1.70 | OCHEM | 1 » 0 |
| 1.71 | Datawarrior | 1 » 0 |
| 1.71 | OCHEM | 1 » 0 |
| 1.74 | IUPAC digitized pKa | 1 » 0 |
| 1.77 | QSARToolbox | 1 » 0 |
| 1.77 | OCHEM | 1 » 0 |
| 1.77 | OCHEM | 1 » 0 |
| 1.77 | OCHEM | 1 » 0 |
| 1.84 | IUPAC digitized pKa | 1 » 0 |
| 1.84 | AttenGpKa training set | 1 » 0 |
| 4.84 | Baltruschat ChEMBL | 0 » -1 |
| 4.84 | QSARToolbox | 0 » -1 |
| 4.86 | IUPAC digitized pKa | 0 » -1 |
| 4.86 | AttenGpKa training set | 0 » -1 |
| 4.87 | OCHEM | 0 » -1 |
| 4.87 | OCHEM | 0 » -1 |
| 4.89 | IUPAC digitized pKa | 0 » -1 |
| 4.90 | IUPAC digitized pKa | 0 » -1 |
| 4.90 | IUPAC digitized pKa | 0 » -1 |
| 4.90 | Datawarrior | 0 » -1 |
| 4.90 | OCHEM | 0 » -1 |
| 4.95 | IUPAC digitized pKa | 0 » -1 |
| 4.96 | IUPAC digitized pKa | 0 » -1 |