Molecule

ID:122359

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂
Molecular Mass
224.21482
Exact Mass
224.05857751
Charge
0
InChI
InChI=1S/C13H8N2O2/c14-8-11-2-1-7-15-13(11)17-12-5-3-10(9-16)4-6-12/h1-7,9H
InChIKey
HZJHALFUHLQXBZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)Oc1ncccc1C#N
Isomeric Smiles
c1(c(C#N)cccn1)Oc1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4189167
LogD (pH = 7.4)
2.4189167
Log P
2.4189167
Molar Refractivity
62.761
Polarizability
23.487946
Polar Surface Area
62.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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