Molecule ID: mol6352
SMILES: CC(=O)c1ccncc1
InChI: InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.33 | IUPAC digitized pKa | 1 » 0 |
| 3.38 | OCHEM | 1 » 0 |
| 3.43 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | OCHEM | 1 » 0 |
| 3.51 | OCHEM | 1 » 0 |
| 3.51 | AttenGpKa training set | 1 » 0 |
| 3.59 | IUPAC digitized pKa | 1 » 0 |
| 3.59 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.59 | OCHEM | 1 » 0 |
| 3.59 | OCHEM | 1 » 0 |
| 3.60 | OCHEM | 1 » 0 |
| 3.60 | Datawarrior | 1 » 0 |
| 3.71 | IUPAC digitized pKa | 1 » 0 |