Molecule

ID:10621

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
InChIKey
MUQCDEGKKWQCAO-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)CCC(=O)O
Isomeric Smiles
c1c(ccc(c1)CCC(=O)O)CC
Calculated Properties
JChem
Acid pKa
4.8937745
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3117652
LogD (pH = 7.4)
0.54530615
Log P
3.013553
Molar Refractivity
51.6088
Polarizability
19.964413
Polar Surface Area
37.3
Rotatable Bonds
4
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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