Molecule
ID:52888
General Information
Molecular Formula
C₈H₁₂Cl₂O
Molecular Mass
195.08628
Exact Mass
194.02652036
Charge
0
InChI
InChI=1S/C8H12Cl2O/c9-7(5-8(10)11)6-3-1-2-4-6/h6-7H,1-5H2
InChIKey
YACGLVWJVFOXAO-UHFFFAOYSA-N
Canonic Smiles
ClC(C1CCCC1)CC(=O)Cl
Isomeric Smiles
C(=O)(CC(C1CCCC1)Cl)Cl
Calculated Properties
JChem
Acid pKa
18.709997
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8138223
LogD (pH = 7.4)
2.8138223
Log P
2.8138223
Molar Refractivity
46.769
Polarizability
18.556927
Polar Surface Area
17.07
Rotatable Bonds
3
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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