Molecule ID: mol21522
SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[nH]1)c1ccccc1
InChI: InChI=1S/C35H42N8O4/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(46)47-32-24-14-21-13-22(16-24)17-25(32)15-21)33(45)37-20-29(23-7-3-2-4-8-23)38-31(44)12-11-30-40-42-43-41-30/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,45)(H,38,44)(H,39,46)(H,40,41,42,43)/t21?,22?,24?,25?,29-,32?,35-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.40 | OCHEM | 0 » -1 |
| 5.40 | Baltruschat ChEMBL | 0 » -1 |