Molecule

ID:40923

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKey
KKIZDEFOEGGSKX-XYOKQWHBSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1ccc(cc1)C)/C#N
Isomeric Smiles
c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1974015
LogD (pH = 7.4)
3.1974015
Log P
3.1974015
Molar Refractivity
62.6724
Polarizability
23.574524
Polar Surface Area
50.09
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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