Molecule

ID:7300

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₄O₂
Molecular Mass
208.1097728
Exact Mass
208.01474225
Charge
0
InChI
InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
XVEAMDNSCPPPCP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1F)C(F)(F)F
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1703572
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.34629092
LogD (pH = 7.4)
-0.7991334
Log P
2.651379
Molar Refractivity
39.5043
Polarizability
13.984026
Polar Surface Area
37.3
Rotatable Bonds
2
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