Molecule ID: mol30049
SMILES: CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21
InChI: InChI=1S/C26H28ClN3O/c1-16(2)24-22-21-4-3-13-29(21)25(19-9-5-17(14-28)6-10-19)23(22)26(31)30(24)15-18-7-11-20(27)12-8-18/h5-12,16,21-25H,3-4,13,15H2,1-2H3/t21-,22-,23-,24+,25-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.00 | AttenGpKa training set | 1 » 0 |