Molecule

ID:100592

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅ClF₃NO₂
Molecular Mass
275.6111096
Exact Mass
274.99609075
Charge
0
InChI
InChI=1S/C11H5ClF3NO2/c12-9-7(11(13,14)15)4-5-2-1-3-6(10(17)18)8(5)16-9/h1-4H,(H,17,18)
InChIKey
YKEAMFLNCZRIJF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1nc(Cl)c(c2)C(F)(F)F
Isomeric Smiles
n1c(c(cc2cccc(c12)C(=O)O)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
2.919032
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9543452
LogD (pH = 7.4)
0.007055319
Log P
3.4905536
Molar Refractivity
59.0753
Polarizability
22.45765
Polar Surface Area
50.19
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
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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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