Molecule

ID:50148

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₂
Molecular Mass
212.67272
Exact Mass
212.06040734
Charge
0
InChI
InChI=1S/C11H13ClO2/c1-3-8-5-9(7-13)11(14-4-2)10(12)6-8/h5-7H,3-4H2,1-2H3
InChIKey
ZNDXQXGRWNZXTJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1c(Cl)cc(cc1C=O)CC
Isomeric Smiles
c1(c(c(cc(c1)CC)Cl)OCC)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4469197
LogD (pH = 7.4)
3.4469197
Log P
3.4469197
Molar Refractivity
58.3008
Polarizability
22.082445
Polar Surface Area
26.3
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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