Molecule

ID:86853

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₃NO₂
Molecular Mass
302.54054
Exact Mass
300.94641148
Charge
0
InChI
InChI=1S/C12H6Cl3NO2/c13-8-4-9(14)6-10(5-8)18-12(17)7-1-2-16-11(15)3-7/h1-6H
InChIKey
OIJHSFGUDXBBLH-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)C(=O)Oc1cc(Cl)cc(c1)Cl
Isomeric Smiles
O(c1cc(cc(c1)Cl)Cl)C(=O)c1cc(ncc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.44932
LogD (pH = 7.4)
4.44932
Log P
4.44932
Molar Refractivity
71.1797
Polarizability
27.384789
Polar Surface Area
39.19
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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