Molecule

ID:40774

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-3-17-13(15)11(9-14)8-10-4-6-12(16-2)7-5-10/h4-8H,3H2,1-2H3/b11-8+
InChIKey
KJKGDEVERRGVFA-DHZHZOJOSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1ccc(cc1)OC)/C#N
Isomeric Smiles
c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.526309
LogD (pH = 7.4)
2.526309
Log P
2.526309
Molar Refractivity
64.0944
Polarizability
24.334986
Polar Surface Area
59.32
Rotatable Bonds
5
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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