Molecule ID: mol3470
SMILES: CNCC(O)c1ccccc1
InChI: InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.31 | IUPAC digitized pKa | 1 » 0 |
| 9.31 | Datawarrior | 1 » 0 |
| 9.31 | AttenGpKa training set | 1 » 0 |
| 9.31 | OCHEM | 1 » 0 |
| 9.37 | IUPAC digitized pKa | 1 » 0 |
| 9.37 | OCHEM | 1 » 0 |
| 9.44 | IUPAC digitized pKa | 1 » 0 |