Molecule

ID:7407

General Information
Structure
Molecular Formula
C₈H₄F₄O₂
Molecular Mass
208.1097728
Exact Mass
208.01474225
Charge
0
InChI
InChI=1S/C8H4F4O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey
OCIYTBZXTFPSPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1F)C(F)(F)F
Isomeric Smiles
OC(=O)c1c(F)cc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
3.2790797
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.44868955
LogD (pH = 7.4)
-0.77906907
Log P
2.651379
Molar Refractivity
39.5043
Polarizability
13.98422
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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