Molecule

ID:56834

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₃
Molecular Mass
242.6987
Exact Mass
242.07097202
Charge
0
InChI
InChI=1S/C12H15ClO3/c1-8(2)7-16-10-5-4-9(12(13)14)6-11(10)15-3/h4-6,8H,7H2,1-3H3
InChIKey
OVBPTZYJKFNNSL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCC(C)C)C(=O)Cl
Isomeric Smiles
c1cc(cc(c1OCC(C)C)OC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.093119
LogD (pH = 7.4)
3.093119
Log P
3.093119
Molar Refractivity
63.8433
Polarizability
24.659166
Polar Surface Area
35.53
Rotatable Bonds
5
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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