Molecule

ID:69972

General Information
Structure
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3
InChIKey
ZKCJJGOOPOIZTE-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)c1ccc(cc1)O
Isomeric Smiles
C(=O)(CCCC)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
7.777383
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8147295
LogD (pH = 7.4)
2.6661043
Log P
2.817001
Molar Refractivity
52.2706
Polarizability
20.189587
Polar Surface Area
37.3
Rotatable Bonds
4
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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