Molecule

ID:80008

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁Cl₃O₂
Molecular Mass
281.56284
Exact Mass
279.98246263
Charge
0
InChI
InChI=1S/C11H11Cl3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3
InChIKey
ALHKSNFTWYSNTD-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)CC(=O)c1ccc(cc1)C
Isomeric Smiles
O=C(c1ccc(cc1)C)CC(C(Cl)(Cl)Cl)O
Calculated Properties
JChem
Acid pKa
11.602451
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0990021
LogD (pH = 7.4)
3.0989752
Log P
3.0990026
Molar Refractivity
67.5283
Polarizability
25.755878
Polar Surface Area
37.3
Rotatable Bonds
4
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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