Molecule

ID:89688

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂
Molecular Mass
180.20532
Exact Mass
180.06874827
Charge
0
InChI
InChI=1S/C12H8N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-8H
InChIKey
BQOCYDLOAKZPQE-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C/C=C/c1ccccc1)C#N
Isomeric Smiles
N#CC(=C/C=C/c1ccccc1)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6997762
LogD (pH = 7.4)
2.6997762
Log P
2.6997762
Molar Refractivity
57.4114
Polarizability
20.668636
Polar Surface Area
47.58
Rotatable Bonds
2
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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