Molecule ID: mol974
SMILES: CC(=O)c1ccc(N)cc1
InChI: InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.19 | IUPAC digitized pKa | 1 » 0 |
| 2.19 | QSARToolbox | 1 » 0 |
| 2.20 | IUPAC digitized pKa | 1 » 0 |
| 2.20 | OCHEM | 1 » 0 |
| 2.20 | Hunt | 1 » 0 |
| 2.20 | QSARToolbox | 1 » 0 |
| 2.23 | AttenGpKa training set | 1 » 0 |
| 2.27 | Datawarrior | 1 » 0 |
| 2.27 | OCHEM | 1 » 0 |
| 2.29 | QSARToolbox | 1 » 0 |
| 2.29 | IUPAC digitized pKa | 1 » 0 |
| 2.42 | QSARToolbox | 1 » 0 |
| 2.50 | Baltruschat ChEMBL | 1 » 0 |