Molecule ID: mol17330
SMILES: CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
InChI: InChI=1S/C35H52F3N5O7/c1-20-16-24-30(41-14-15-43(5)6)26(44)19-25(31(24)45)42-33(46)21(2)10-9-11-27(48-7)32(50-34(39)47)23(4)18-22(3)29(28(17-20)49-8)40-13-12-35(36,37)38/h9-11,18-20,22,27-29,32,40-41H,12-17H2,1-8H3,(H2,39,47)(H,42,46)/b11-9-,21-10-,23-18-/t20-,22+,27+,28+,29-,32+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.90 | Baltruschat ChEMBL | 1 » 0 |