Molecule

ID:75208

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Cl₂O
Molecular Mass
231.11838
Exact Mass
230.02652036
Charge
0
InChI
InChI=1S/C11H12Cl2O/c1-2-3-4-11(14)8-5-6-9(12)10(13)7-8/h5-7H,2-4H2,1H3
InChIKey
DAQIQOIKLVJWKH-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
Clc1c(cc(cc1)C(=O)CCCC)Cl
Calculated Properties
JChem
Acid pKa
17.034718
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.3286557
LogD (pH = 7.4)
4.3286557
Log P
4.3286557
Molar Refractivity
59.8993
Polarizability
23.368528
Polar Surface Area
17.07
Rotatable Bonds
4
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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