Molecule

ID:95554

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅BrF₆
Molecular Mass
331.0518192
Exact Mass
329.94788148
Charge
0
InChI
InChI=1S/C11H5BrF6/c12-3-1-2-7-4-8(10(13,14)15)6-9(5-7)11(16,17)18/h4-6H,3H2
InChIKey
MSPOYOJPUQITPI-UHFFFAOYSA-N
Canonic Smiles
BrCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(c1cc(cc(c1)C(F)(F)F)C#CCBr)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.975524
LogD (pH = 7.4)
4.975524
Log P
4.975524
Molar Refractivity
56.4877
Polarizability
20.542158
Polar Surface Area
0.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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