Molecule

ID:43451

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClF₃NO₂
Molecular Mass
291.6535696
Exact Mass
291.02739087
Charge
0
InChI
InChI=1S/C12H9ClF3NO2/c1-2-19-11(18)10-9(12(14,15)16)7-5-6(13)3-4-8(7)17-10/h3-5,17H,2H2,1H3
InChIKey
BIHDRPWSICJOMW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C(F)(F)F)cc(cc2)Cl
Isomeric Smiles
c1(c([nH]c2c1cc(cc2)Cl)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.619995
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8341582
LogD (pH = 7.4)
3.8318985
Log P
3.834187
Molar Refractivity
64.5744
Polarizability
24.848822
Polar Surface Area
42.09
Rotatable Bonds
4
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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