Molecule

ID:94080

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₄O
Molecular Mass
194.1262528
Exact Mass
194.03547769
Charge
0
InChI
InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3
InChIKey
PJCSTULKVNHEGW-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)c(F)c(c(c1F)F)C
Isomeric Smiles
OCc1c(c(c(c(c1F)F)C)F)F
Calculated Properties
JChem
Acid pKa
13.7938
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2901251
LogD (pH = 7.4)
2.290125
Log P
2.2901251
Molar Refractivity
38.7807
Polarizability
13.764246
Polar Surface Area
20.23
Rotatable Bonds
1
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
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References
Bioactivity
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