Molecule
ID:80004
General Information
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3H2
InChIKey
YONIOJQXOFZEDM-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1non2
Isomeric Smiles
n1c2c(no1)CCCC2=O
Calculated Properties
JChem
Acid pKa
13.533456
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.12973623
LogD (pH = 7.4)
0.12973592
Log P
0.12973623
Molar Refractivity
33.9015
Polarizability
12.265892
Polar Surface Area
55.99
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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