Molecule

ID:80462

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c1-4-6(3-7)5(2)9-8-4/h1-2H3
InChIKey
NBLIVFMKDQOTHN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)noc1C
Isomeric Smiles
n1c(c(c(o1)C)C#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.52481115
LogD (pH = 7.4)
0.5248188
Log P
0.5248189
Molar Refractivity
32.9628
Polarizability
11.715417
Polar Surface Area
49.82
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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