Molecule

ID:100450

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClF₃NO₂
Molecular Mass
225.5524296
Exact Mass
224.98044068
Charge
0
InChI
InChI=1S/C7H3ClF3NO2/c8-4-2-1-3(7(9,10)11)5(12-4)6(13)14/h1-2H,(H,13,14)
InChIKey
RZVKZFMJRHANIF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(Cl)ccc1C(F)(F)F
Isomeric Smiles
n1c(c(ccc1Cl)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2105489
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23229025
LogD (pH = 7.4)
-0.94275886
Log P
2.501077
Molar Refractivity
42.6251
Polarizability
15.366519
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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