Molecule

ID:78775

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂
Molecular Mass
168.19462
Exact Mass
168.06874827
Charge
0
InChI
InChI=1S/C11H8N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H
InChIKey
XXKIAELSMMDZRB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)n1cccc1
Isomeric Smiles
n1(c2cccc(c2)C#N)cccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3768
LogD (pH = 7.4)
2.3768
Log P
2.3768
Molar Refractivity
61.532
Polarizability
20.188704
Polar Surface Area
28.72
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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