Molecule

ID:89710

General Information
Structure
Molecular Formula
C₈H₄N₂
Molecular Mass
128.13076
Exact Mass
128.03744814
Charge
0
InChI
InChI=1S/C8H4N2/c1-2-7-3-4-8(5-9)10-6-7/h1,3-4,6H
InChIKey
KCFUVIOOBLULNJ-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccc(nc1)C#N
Isomeric Smiles
n1c(ccc(c1)C#C)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1483539
LogD (pH = 7.4)
1.1483551
Log P
1.1483552
Molar Refractivity
34.423
Polarizability
13.84145
Polar Surface Area
36.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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