Molecule ID: mol21514
SMILES: C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1
InChI: InChI=1S/C35H41N7O5S/c1-35(16-25-17-36-27-10-6-5-9-26(25)27,40-34(46)47-30-23-12-20-11-21(14-23)15-24(30)13-20)31(44)37-18-28(22-7-3-2-4-8-22)38-29(43)19-48-33-39-32(45)41-42-33/h2-10,17,20-21,23-24,28,30,36H,11-16,18-19H2,1H3,(H,37,44)(H,38,43)(H,40,46)(H2,39,41,42,45)/t20?,21?,23?,24?,28-,30?,35+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.70 | OCHEM | 0 » -1 |
| 7.70 | Baltruschat ChEMBL | 0 » -1 |