Molecule

ID:54101

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)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10+
InChIKey
AJDOTEWSLNGINB-ZRDIBKRKSA-N
Canonic Smiles
CCOC(=O)/C(=C(/c1ccccc1)\C)/C#N
Isomeric Smiles
c1cccc(/C(=C(\C#N)/C(=O)OCC)/C)c1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9833748
LogD (pH = 7.4)
2.9833748
Log P
2.9833748
Molar Refractivity
61.9132
Polarizability
23.65137
Polar Surface Area
50.09
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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