Molecule

ID:50121

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₂
Molecular Mass
212.67272
Exact Mass
212.06040734
Charge
0
InChI
InChI=1S/C11H13ClO2/c1-4-14-10-5-7(2)11(12)8(3)9(10)6-13/h5-6H,4H2,1-3H3
InChIKey
UFAQDFNBCJEATF-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C)c(c(c1C=O)C)Cl
Isomeric Smiles
c1(c(c(c(cc1OCC)C)Cl)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5157723
LogD (pH = 7.4)
3.5157723
Log P
3.5157723
Molar Refractivity
58.741
Polarizability
21.98211
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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