Molecule

ID:80332

General Information
Structure
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Molecular Formula
C₆H₂Cl₄O
Molecular Mass
231.89148
Exact Mass
229.8859754
Charge
0
InChI
InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H
InChIKey
RULKYXXCCZZKDZ-UHFFFAOYSA-N
Canonic Smiles
Clc1c(O)cc(c(c1Cl)Cl)Cl
Isomeric Smiles
Clc1c(c(cc(c1Cl)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.331028
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0265775
LogD (pH = 7.4)
3.018926
Log P
4.0858593
Molar Refractivity
47.2581
Polarizability
18.774418
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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