Molecule ID: mol405
SMILES: CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1
InChI: InChI=1S/C22H25N3OS/c1-16-9-11-25(12-10-16)15-21(26)24-22-23-14-19(27-22)13-18-7-4-6-17-5-2-3-8-20(17)18/h2-8,14,16H,9-13,15H2,1H3,(H,23,24,26)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.10 | OCHEM | 1 » 0 |
| 7.10 | Settimo | 1 » 0 |
| 10.60 | OCHEM | 0 » -1 |
| 10.60 | Settimo | 0 » -1 |
| 10.60 | AttenGpKa training set | 0 » -1 |