Molecule

ID:32023

General Information
Structure
Molecular Formula
C₉H₈BrF₃
Molecular Mass
253.0590296
Exact Mass
251.97614692
Charge
0
InChI
InChI=1S/C9H8BrF3/c10-8-4-2-1-3-7(8)5-6-9(11,12)13/h1-4H,5-6H2
InChIKey
LSGCAWKFSPJMRZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1CCC(F)(F)F
Isomeric Smiles
c1(c(cccc1)CCC(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.3347187
LogD (pH = 7.4)
4.3347187
Log P
4.3347187
Molar Refractivity
48.7073
Polarizability
18.123978
Polar Surface Area
0.0
Rotatable Bonds
3
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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