Molecule

ID:29902

General Information
Structure
Molecular Formula
C₈H₅BrF₄
Molecular Mass
257.0229128
Exact Mass
255.95107504
Charge
0
InChI
InChI=1S/C8H5BrF4/c9-6-3-5(1-2-7(6)10)4-8(11,12)13/h1-3H,4H2
InChIKey
RLLUHBAOHDDFML-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1Br)CC(F)(F)F
Isomeric Smiles
c1(c(cc(cc1)CC(F)(F)F)Br)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.032852
LogD (pH = 7.4)
4.032852
Log P
4.032852
Molar Refractivity
44.3227
Polarizability
16.326866
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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