Molecule ID: mol17039
SMILES: CCN(CC)CCn1ccc(=O)c(O)c1C
InChI: InChI=1S/C12H20N2O2/c1-4-13(5-2)8-9-14-7-6-11(15)12(16)10(14)3/h6-7,16H,4-5,8-9H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.63 | Baltruschat ChEMBL | 2 » 1 |
| 2.66 | Baltruschat ChEMBL | 2 » 1 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |
| 7.53 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 0 » -1 |
| 9.65 | Baltruschat ChEMBL | 0 » -1 |