Molecule

ID:58383

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Cl₂O
Molecular Mass
245.14496
Exact Mass
244.04217043
Charge
0
InChI
InChI=1S/C12H14Cl2O/c1-6-8(3)11(12(13)14)9(4)7(2)10(6)5-15/h5,12H,1-4H3
InChIKey
IBYGLWWBFPWRRH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)c(C)c(c(c1C)C)C(Cl)Cl
Isomeric Smiles
c1(c(c(c(c(c1C)C(Cl)Cl)C)C)C=O)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.995376
LogD (pH = 7.4)
4.995376
Log P
4.995376
Molar Refractivity
67.7278
Polarizability
24.784487
Polar Surface Area
17.07
Rotatable Bonds
2
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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