Molecule
ID:50926
General Information
Molecular Formula
C₄H₄N₂O₂
Molecular Mass
112.08676
Exact Mass
112.02727738
Charge
0
InChI
InChI=1S/C4H4N2O2/c7-2-3-1-5-4(8)6-3/h1-2H,(H2,5,6,8)
InChIKey
XYBQLONABMMZQU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c(=O)[nH]1
Isomeric Smiles
c1(=O)[nH]c(c[nH]1)C=O
Calculated Properties
JChem
Acid pKa
9.549222
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.8989008
LogD (pH = 7.4)
-0.90170264
Log P
-0.8988649
Molar Refractivity
26.7245
Polarizability
9.667973
Polar Surface Area
58.2
Rotatable Bonds
1
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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