Molecule

ID:56663

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₃O₂
Molecular Mass
239.4831
Exact Mass
237.93551244
Charge
0
InChI
InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2
InChIKey
IKJGJWREUUKZMA-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)COc1cc(Cl)ccc1Cl
Isomeric Smiles
c1(cc(ccc1Cl)Cl)OCC(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.034977
LogD (pH = 7.4)
3.034977
Log P
3.034977
Molar Refractivity
52.0739
Polarizability
20.55914
Polar Surface Area
26.3
Rotatable Bonds
3
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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