Molecule

ID:7250

General Information
Structure
Molecular Formula
C₉H₈BrF₃
Molecular Mass
253.0590296
Exact Mass
251.97614692
Charge
0
InChI
InChI=1S/C9H8BrF3/c1-6(10)7-4-2-3-5-8(7)9(11,12)13/h2-6H,1H3
InChIKey
NRHZXDVOUGKSPA-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1C(F)(F)F)Br
Isomeric Smiles
c1(c(C(C)Br)cccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.0404067
LogD (pH = 7.4)
4.0404067
Log P
4.0404067
Molar Refractivity
49.3009
Polarizability
18.090681
Polar Surface Area
0.0
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
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Molecule Details
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References
Bioactivity
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