Molecule

ID:99002

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₆O₂
Molecular Mass
224.1010592
Exact Mass
224.02719875
Charge
0
InChI
InChI=1S/C6H6F6O2/c1-4(14,6(10,11)12)2-3(13)5(7,8)9/h14H,2H2,1H3
InChIKey
MLQZVJWKNRVVMC-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)CC(C(F)(F)F)(O)C
Isomeric Smiles
FC(C(=O)CC(C(F)(F)F)(C)O)(F)F
Calculated Properties
JChem
Acid pKa
4.7080283
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0985979
LogD (pH = 7.4)
-0.6179248
Log P
1.9538131
Molar Refractivity
33.3651
Polarizability
12.291901
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation