Molecule

ID:76295

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-4-6(7-3-9)5(2)10-8-4/h1-2H3
InChIKey
JJQYAGYVYNMYGE-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1c(C)noc1C
Isomeric Smiles
n1c(c(c(o1)C)N=C=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5782743
LogD (pH = 7.4)
0.5782783
Log P
0.57827836
Molar Refractivity
36.3132
Polarizability
12.272395
Polar Surface Area
55.46
Rotatable Bonds
1
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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