Molecule
ID:29802
General Information
Molecular Formula
C₈H₆BrF₃
Molecular Mass
239.0324496
Exact Mass
237.96049685
Charge
0
InChI
InChI=1S/C8H6BrF3/c1-5-3-2-4-6(7(5)9)8(10,11)12/h2-4H,1H3
InChIKey
XVWSTGYAPNVWGV-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1Br)C(F)(F)F
Isomeric Smiles
c1ccc(c(c1C)Br)C(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.1332684
LogD (pH = 7.4)
4.1332684
Log P
4.1332684
Molar Refractivity
44.6957
Polarizability
16.347921
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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