|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
4
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
10
|
Topological polar surface area
|
85
|
Molecular weight
|
452.22
|
XLogP
|
4.17
|
No. Lipinski's rules broken
|
0
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
OC(CC(CC(=O)[O-])O)CCc1c(C(C)C)n(c(c1c1ccc(cc1)F)C)c1ccccc1
|
Isomeric SMILES
|
O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C(C)C)n(c(c1c1ccc(cc1)F)C)c1ccccc1
|
InChI
|
InChI=1S/C27H32FNO4/c1-17(2)27-24(14-13-22(30)15-23(31)16-25(32)33)26(19-9-11-20(28)12-10-19)18(3)29(27)21-7-5-4-6-8-21/h4-12,17,22-23,30-31H,13-16H2,1-3H3,(H,32,33)/p-1/t22-,23-/m1/s1
|
InChI Key
|
JHURQXGATCGLIV-DHIUTWEWSA-M
|
|
|