Molecule ID: mol20152
SMILES: CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2
InChI: InChI=1S/C26H28N6O4/c1-35-23-15-31(10-11-32-21-12-17(13-27)2-3-18(21)4-7-25(32)34)9-8-20(23)28-14-19-5-6-22-26(29-19)30-24(33)16-36-22/h2-7,12,20,23,28H,8-11,14-16H2,1H3,(H,29,30,33)/t20-,23-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.53 | OCHEM | 1 » 0 |
| 7.53 | Baltruschat ChEMBL | 1 » 0 |