Molecule

ID:90561

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃
Molecular Mass
183.20926
Exact Mass
183.0796473
Charge
0
InChI
InChI=1S/C11H9N3/c1-9-13-6-7-14(9)11-4-2-10(8-12)3-5-11/h2-7H,1H3
InChIKey
FAMJRKMLLLJOGZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)n1ccnc1C
Isomeric Smiles
n1c(n(c2ccc(cc2)C#N)cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.2607445
LogD (pH = 7.4)
1.2188122
Log P
1.3587
Molar Refractivity
64.1687
Polarizability
21.02226
Polar Surface Area
41.61
Rotatable Bonds
1
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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