Molecule ID: mol17032
SMILES: Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1
InChI: InChI=1S/C12H18N2O4/c1-13-9(8-15)6-11(16)12(17)10(13)7-14-2-4-18-5-3-14/h6,15,17H,2-5,7-8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.98 | Baltruschat ChEMBL | 2 » 1 |
| 2.14 | Baltruschat ChEMBL | 2 » 1 |
| 4.99 | Baltruschat ChEMBL | 1 » 0 |
| 5.10 | Baltruschat ChEMBL | 1 » 0 |
| 9.75 | Baltruschat ChEMBL | 0 » -1 |
| 9.77 | Baltruschat ChEMBL | 0 » -1 |