Molecule

ID:6634

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO₂
Molecular Mass
239.5790096
Exact Mass
238.99609075
Charge
0
InChI
InChI=1S/C8H5ClF3NO2/c9-4-5-1-2-6(8(10,11)12)3-7(5)13(14)15/h1-3H,4H2
InChIKey
JWFRBTUSUAFGOS-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)CCl)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3783207
LogD (pH = 7.4)
3.3783207
Log P
3.3783207
Molar Refractivity
48.2191
Polarizability
17.37478
Polar Surface Area
43.14
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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