Molecule

ID:7294

General Information
Structure
Molecular Formula
C₈H₄F₄O₂
Molecular Mass
208.1097728
Exact Mass
208.01474225
Charge
0
InChI
InChI=1S/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
WZBPZYCJUADXRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)C(F)(F)F)F
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
4.092424
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2304043
LogD (pH = 7.4)
-0.45230678
Log P
2.651379
Molar Refractivity
39.5043
Polarizability
13.982294
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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