Molecule ID: mol24699
SMILES: CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI: InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.07 | AttenGpKa training set | 2 » 1 |
| 3.20 | AttenGpKa training set | 2 » 1 |
| 7.15 | AttenGpKa training set | 1 » 0 |
| 7.66 | AttenGpKa training set | 1 » 0 |