Molecule

ID:95044

General Information
Structure
Molecular Formula
C₈H₅ClF₃NO₂
Molecular Mass
239.5790096
Exact Mass
238.99609075
Charge
0
InChI
InChI=1S/C8H5ClF3NO2/c1-4-2-6(9)7(13(14)15)3-5(4)8(10,11)12/h2-3H,1H3
InChIKey
KUHLWZXQJQGDRS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(c(cc1Cl)C)C(F)(F)F
Isomeric Smiles
FC(c1c(cc(c(c1)[N+](=O)[O-])Cl)C)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9085445
LogD (pH = 7.4)
3.9085445
Log P
3.9085445
Molar Refractivity
49.2024
Polarizability
17.38344
Polar Surface Area
45.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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