Molecule

ID:108577

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3
InChIKey
KLKQSZIWHVEARN-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)OC/C=C/c1ccccc1)C
Isomeric Smiles
CC(C)C(=O)OC/C=C/c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5004592
LogD (pH = 7.4)
3.5004592
Log P
3.5004592
Molar Refractivity
61.5454
Polarizability
23.825607
Polar Surface Area
26.3
Rotatable Bonds
5
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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