Molecule ID: mol4522
SMILES: COC(=O)Cc1nc2ccccc2[nH]1
InChI: InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.60 | OCHEM | 1 » 0 |
| 4.60 | OCHEM | 1 » 0 |
| 11.70 | IUPAC digitized pKa | 0 » -1 |
| 11.70 | AttenGpKa training set | 0 » -1 |