Molecule
ID:86542
General Information
Molecular Formula
C₄H₄N₂O₂
Molecular Mass
112.08676
Exact Mass
112.02727738
Charge
0
InChI
InChI=1S/C4H4N2O2/c5-4(7)3-1-2-6-8-3/h1-2H,(H2,5,7)
InChIKey
DSIBSRXKQRYPJP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccno1
Isomeric Smiles
n1ccc(o1)C(=O)N
Calculated Properties
JChem
Acid pKa
10.900717
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8915659
LogD (pH = 7.4)
-0.89144504
Log P
-0.89156735
Molar Refractivity
26.4559
Polarizability
9.316977
Polar Surface Area
69.12
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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