Molecule

ID:16159

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClO₂
Molecular Mass
228.71518
Exact Mass
228.09170746
Charge
0
InChI
InChI=1S/C12H17ClO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)
InChIKey
JLHRDMZSPPRYGL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3CC(C1)CC(C2)(C3)Cl
Isomeric Smiles
C12(CC3(CC(C2)CC(C3)C1)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.568142
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3729843
LogD (pH = 7.4)
-0.40129358
Log P
2.3517952
Molar Refractivity
57.6706
Polarizability
23.020678
Polar Surface Area
37.3
Rotatable Bonds
2
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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