Molecule

ID:50106

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-4-13-11-8(2)5-10(7-12)6-9(11)3/h5-7H,4H2,1-3H3
InChIKey
MFIBANLTLFSKKI-UHFFFAOYSA-N
Canonic Smiles
CCOc1c(C)cc(cc1C)C=O
Isomeric Smiles
c1(c(cc(cc1C)C=O)C)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9117277
LogD (pH = 7.4)
2.9117277
Log P
2.9117277
Molar Refractivity
53.9362
Polarizability
20.109331
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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