Molecule

ID:40760

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Cl₄NO₂
Molecular Mass
365.03876
Exact Mass
362.93873925
Charge
0
InChI
InChI=1S/C14H9Cl4NO2/c15-10-3-1-8(2-4-10)5-12(20)9-6-11(19-7-9)13(21)14(16,17)18/h1-4,6-7,19H,5H2
InChIKey
QFLUPJLSLJIZJW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CC(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
10.212182
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.279191
LogD (pH = 7.4)
4.278555
Log P
4.279199
Molar Refractivity
86.5412
Polarizability
32.657856
Polar Surface Area
49.93
Rotatable Bonds
5
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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