Molecule

ID:29904

General Information
Structure
Molecular Formula
C₈H₆BrF₃
Molecular Mass
239.0324496
Exact Mass
237.96049685
Charge
0
InChI
InChI=1S/C8H6BrF3/c9-7-3-1-2-6(4-7)5-8(10,11)12/h1-4H,5H2
InChIKey
CQVBJYBIGXUWPB-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)CC(F)(F)F
Isomeric Smiles
c1(cc(ccc1)CC(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.89015
LogD (pH = 7.4)
3.89015
Log P
3.89015
Molar Refractivity
44.1063
Polarizability
16.353315
Polar Surface Area
0.0
Rotatable Bonds
2
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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