Molecule

ID:96808

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂F₃N₂O₂
Molecular Mass
341.1132696
Exact Mass
339.99931756
Charge
0
InChI
InChI=1S/C12H9Cl2F3N2O2/c1-2-21-11(20)9-10(12(15,16)17)19-8-4-6(14)5(13)3-7(8)18-9/h3-4,18-19H,2H2,1H3
InChIKey
WZLILJDBHZNVHW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2cc(Cl)c(cc2[nH]c1C(F)(F)F)Cl
Isomeric Smiles
[nH]1c2cc(c(cc2[nH]c(c1C(F)(F)F)C(=O)OCC)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.44368
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.933987
LogD (pH = 7.4)
2.9339502
Log P
2.9339874
Molar Refractivity
76.8074
Polarizability
26.84946
Polar Surface Area
50.36
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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