Molecule ID: mol17031
SMILES: Cn1cc(O)c(=O)cc1CN1CCCCC1
InChI: InChI=1S/C12H18N2O2/c1-13-9-12(16)11(15)7-10(13)8-14-5-3-2-4-6-14/h7,9,16H,2-6,8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.15 | Baltruschat ChEMBL | 2 » 1 |
| 2.16 | Baltruschat ChEMBL | 2 » 1 |
| 6.72 | Baltruschat ChEMBL | 1 » 0 |
| 6.74 | Baltruschat ChEMBL | 1 » 0 |
| 8.85 | Baltruschat ChEMBL | 0 » -1 |
| 8.86 | Baltruschat ChEMBL | 0 » -1 |