Molecule

ID:41924

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂
Molecular Mass
224.21482
Exact Mass
224.05857751
Charge
0
InChI
InChI=1S/C13H8N2O2/c14-8-10-3-5-12(6-4-10)17-13-11(9-16)2-1-7-15-13/h1-7,9H
InChIKey
LGFOTXWHBPRDBG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccnc1Oc1ccc(cc1)C#N
Isomeric Smiles
c1cnc(c(c1)C=O)Oc1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.418905
LogD (pH = 7.4)
2.4189165
Log P
2.4189167
Molar Refractivity
62.761
Polarizability
23.487541
Polar Surface Area
62.98
Rotatable Bonds
3
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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