Molecule

ID:99163

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₆O
Molecular Mass
234.1389392
Exact Mass
234.0479342
Charge
0
InChI
InChI=1S/C8H8F6O/c1-5(3-7(9,10)11)2-6(15)4-8(12,13)14/h2H,3-4H2,1H3
InChIKey
WJDQWIRUUMDSKH-UHFFFAOYSA-N
Canonic Smiles
C/C(=C\C(=O)CC(F)(F)F)/CC(F)(F)F
Isomeric Smiles
FC(CC(=O)/C=C(/CC(F)(F)F)\C)(F)F
Calculated Properties
JChem
Acid pKa
4.380005
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0429487
LogD (pH = 7.4)
0.33235055
Log P
3.1922622
Molar Refractivity
41.7417
Polarizability
14.6436405
Polar Surface Area
17.07
Rotatable Bonds
5
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
References
Bioactivity
Navigation