Molecule

ID:50146

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO₂
Molecular Mass
224.68342
Exact Mass
224.06040734
Charge
0
InChI
InChI=1S/C12H13ClO2/c1-8-4-10(6-14)12(11(13)5-8)15-7-9-2-3-9/h4-6,9H,2-3,7H2,1H3
InChIKey
DXMCKDJTARGOCE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(C)cc(c1OCC1CC1)Cl
Isomeric Smiles
c1(c(c(cc(c1)C)Cl)OCC1CC1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4261203
LogD (pH = 7.4)
3.4261203
Log P
3.4261203
Molar Refractivity
60.8932
Polarizability
23.19852
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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