Molecule

ID:7728

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O
Molecular Mass
174.1199096
Exact Mass
174.02924944
Charge
0
InChI
InChI=1S/C8H5F3O/c1-4(12)8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
InChIKey
FFJSZHCBWFPSJI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(F)cc(cc1F)F
Isomeric Smiles
c1c(cc(c(c1F)C(=O)C)F)F
Calculated Properties
JChem
Acid pKa
14.564492
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9589992
LogD (pH = 7.4)
1.9589992
Log P
1.9589992
Molar Refractivity
37.11
Polarizability
13.377917
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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