Molecule ID: mol4209
SMILES: COC(=O)c1ncccn1
InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.68 | OCHEM | 1 » 0 |
| -0.68 | IUPAC digitized pKa | 1 » 0 |
| -0.68 | Datawarrior | 1 » 0 |
| -0.68 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| -0.68 | OCHEM | 1 » 0 |
| -0.68 | OCHEM | 1 » 0 |
| -0.68 | OCHEM | 1 » 0 |
| -0.68 | AttenGpKa training set | 1 » 0 |