Molecule ID: mol3935
SMILES: c1cnoc1
InChI: InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.97 | Baltruschat ChEMBL | 1 » 0 |
| -2.50 | AttenGpKa training set | 1 » 0 |
| 1.30 | QSARToolbox | 1 » 0 |
| 1.30 | IUPAC digitized pKa | 1 » 0 |
| 1.30 | OCHEM | 1 » 0 |
| 1.31 | OCHEM | 1 » 0 |
| 1.31 | Datawarrior | 1 » 0 |