Molecule

ID:78982

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O
Molecular Mass
120.10876
Exact Mass
120.03236276
Charge
0
InChI
InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
InChIKey
DYUMBFTYRJMAFK-UHFFFAOYSA-N
Canonic Smiles
O=c1c(ccc[nH]1)C#N
Isomeric Smiles
N#Cc1ccc[nH]c1=O
Calculated Properties
JChem
Acid pKa
7.534884
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.17481205
LogD (pH = 7.4)
-0.37521678
Log P
-0.17127948
Molar Refractivity
33.0989
Polarizability
11.646845
Polar Surface Area
52.89
Rotatable Bonds
0
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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