Molecule

ID:56837

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₃
Molecular Mass
242.6987
Exact Mass
242.07097202
Charge
0
InChI
InChI=1S/C12H15ClO3/c1-3-7-16-10-6-5-9(12(13)14)8-11(10)15-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKey
WCWRHEYSAIWEGD-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1OCC)C(=O)Cl
Isomeric Smiles
c1cc(cc(c1OCCC)OCC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.084954
LogD (pH = 7.4)
3.084954
Log P
3.084954
Molar Refractivity
64.1203
Polarizability
24.659027
Polar Surface Area
35.53
Rotatable Bonds
6
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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