Molecule

ID:95712

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅Cl₃F₃N₃O
Molecular Mass
370.5418096
Exact Mass
368.9450295
Charge
0
InChI
InChI=1S/C12H5Cl3F3N3O/c13-5-1-6(14)3-7(2-5)20-10(22)8-4-19-11(15)21-9(8)12(16,17)18/h1-4H,(H,20,22)
InChIKey
NLRGWKVQZPYNNM-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)C(F)(F)F)C(=O)Nc1cc(Cl)cc(c1)Cl
Isomeric Smiles
n1c(ncc(c1C(F)(F)F)C(=O)Nc1cc(cc(c1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.201532
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.521877
LogD (pH = 7.4)
4.5154953
Log P
4.521959
Molar Refractivity
78.9657
Polarizability
28.46243
Polar Surface Area
54.88
Rotatable Bonds
3
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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