Molecule ID: mol17329
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](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
InChI: InChI=1S/C34H50F3N5O7/c1-19-14-23-29(39-12-13-42(5)6)25(43)17-24(30(23)44)41-32(45)20(2)10-9-11-26(47-7)31(49-33(38)46)22(4)16-21(3)28(27(15-19)48-8)40-18-34(35,36)37/h9-11,16-17,19,21,26-28,31,39-40H,12-15,18H2,1-8H3,(H2,38,46)(H,41,45)/b11-9-,20-10-,22-16-/t19-,21+,26+,27+,28-,31+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.70 | Baltruschat ChEMBL | 2 » 1 |