Molecule

ID:35382

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀O₂
Molecular Mass
208.2967
Exact Mass
208.14632988
Charge
0
InChI
InChI=1S/C13H20O2/c14-12(15)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,14,15)
InChIKey
MQLZRIWOJRILDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(CC3CC(C1)CC(C2)C3)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.8398314
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0115032
LogD (pH = 7.4)
0.23989163
Log P
2.7569792
Molar Refractivity
57.5385
Polarizability
22.99868
Polar Surface Area
37.3
Rotatable Bonds
3
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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