Molecule ID: mol20048
SMILES: Cc1c(O)c(=O)ccn1C
InChI: InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.56 | Baltruschat ChEMBL | 1 » 0 |
| 3.62 | AttenGpKa training set | 1 » 0 |
| 3.68 | Baltruschat ChEMBL | 1 » 0 |
| 9.64 | Baltruschat ChEMBL | 0 » -1 |
| 9.71 | AttenGpKa training set | 0 » -1 |
| 9.77 | Baltruschat ChEMBL | 0 » -1 |