Molecule
ID:96005
General Information
Molecular Formula
C₂₃H₁₄F₄O₃
Molecular Mass
414.3490728
Exact Mass
414.08790719
Charge
0
InChI
InChI=1S/C23H14F4O3/c24-19-10-1-15(2-11-19)3-14-21(28)16-6-12-20(13-7-16)30-22(29)17-4-8-18(9-5-17)23(25,26)27/h1-14H
InChIKey
CLAFORNURXUTRS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
O(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)F)C(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.998428
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.572311
LogD (pH = 7.4)
6.572311
Log P
6.572311
Molar Refractivity
104.87
Polarizability
38.200157
Polar Surface Area
43.37
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...