Molecule ID: mol21517
SMILES: CCOP(=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChI: InChI=1S/C35H45N4O7P/c1-3-45-47(43,44)21-31(40)38-30(24-9-5-4-6-10-24)20-37-33(41)35(2,18-27-19-36-29-12-8-7-11-28(27)29)39-34(42)46-32-25-14-22-13-23(16-25)17-26(32)15-22/h4-12,19,22-23,25-26,30,32,36H,3,13-18,20-21H2,1-2H3,(H,37,41)(H,38,40)(H,39,42)(H,43,44)/t22?,23?,25?,26?,30-,32?,35-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | OCHEM | 1 » 0 |
| 6.50 | Baltruschat ChEMBL | 1 » 0 |