Molecule

ID:86994

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₃
Molecular Mass
242.6987
Exact Mass
242.07097202
Charge
0
InChI
InChI=1S/C12H15ClO3/c1-15-9-5-6-10(12(8-9)16-2)11(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
InChIKey
XWCCYSWTIUDHGA-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)c1ccc(cc1OC)OC
Isomeric Smiles
O=C(c1c(cc(cc1)OC)OC)CCCCl
Calculated Properties
JChem
Acid pKa
15.755376
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2785685
LogD (pH = 7.4)
2.2785685
Log P
2.2785685
Molar Refractivity
63.5948
Polarizability
24.62755
Polar Surface Area
35.53
Rotatable Bonds
6
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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