Molecule ID: mol17036
SMILES: Cc1c(O)c(=O)ccn1CCN1CCOCC1
InChI: InChI=1S/C12H18N2O3/c1-10-12(16)11(15)2-3-14(10)5-4-13-6-8-17-9-7-13/h2-3,16H,4-9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.64 | Baltruschat ChEMBL | 2 » 1 |
| 2.67 | Baltruschat ChEMBL | 2 » 1 |
| 4.89 | Baltruschat ChEMBL | 1 » 0 |
| 4.91 | Baltruschat ChEMBL | 1 » 0 |
| 9.68 | Baltruschat ChEMBL | 0 » -1 |
| 9.71 | Baltruschat ChEMBL | 0 » -1 |