Molecule

ID:96892

General Information
Structure
Molecular Formula
C₈H₆F₄O₂
Molecular Mass
210.1256528
Exact Mass
210.03039231
Charge
0
InChI
InChI=1S/C8H6F4O2/c1-14-8-6(11)4(9)3(2-13)5(10)7(8)12/h13H,2H2,1H3
InChIKey
GJEGXOUIWJIPTB-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)c(F)c(c(c1F)F)CO
Isomeric Smiles
OCc1c(c(c(c(c1F)F)OC)F)F
Calculated Properties
JChem
Acid pKa
13.745254
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6190325
LogD (pH = 7.4)
1.6190324
Log P
1.6190325
Molar Refractivity
40.2027
Polarizability
14.623099
Polar Surface Area
29.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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