Molecule

ID:54032

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c1-16-13(15)12(10-14)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3/b8-5+,12-9+
InChIKey
IWGMHVHTDDLNEA-LRELXJSQSA-N
Canonic Smiles
N#C/C(=C\C=C\c1ccccc1)/C(=O)OC
Isomeric Smiles
c1cccc(c1)/C=C/C=C(\C#N)/C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.854388
LogD (pH = 7.4)
2.854388
Log P
2.854388
Molar Refractivity
63.2012
Polarizability
23.414677
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
No Data Available
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Molecule Details
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References
Bioactivity
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