Molecule

ID:69552

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3
InChIKey
OEICGMPRFOJHKO-UHFFFAOYSA-N
Canonic Smiles
CCOC=C(C#N)C#N
Isomeric Smiles
C(#N)C(=COCC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.4486443
LogD (pH = 7.4)
0.4486443
Log P
0.4486443
Molar Refractivity
32.8018
Polarizability
11.947392
Polar Surface Area
56.81
Rotatable Bonds
2
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
References
Bioactivity
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