Molecule

ID:79452

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKey
CPEPWESLFZVUEP-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1ccc(cc1)C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1)CCCCCC)O
Calculated Properties
JChem
Acid pKa
4.244013
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0899706
LogD (pH = 7.4)
1.3640615
Log P
4.3670936
Molar Refractivity
61.3604
Polarizability
23.622456
Polar Surface Area
37.3
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
References
Bioactivity
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