Molecule

ID:40937

General Information
Structure
Molecular Formula
C₆H₄N₂O
Molecular Mass
120.10876
Exact Mass
120.03236276
Charge
0
InChI
InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
InChIKey
CCQUUHVUQQFTGV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(=O)[nH]c1
Isomeric Smiles
c1(c[nH]c(=O)cc1)C#N
Calculated Properties
JChem
Acid pKa
7.5178456
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.32714188
LogD (pH = 7.4)
-0.533356
Log P
-0.3234687
Molar Refractivity
33.0238
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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