Molecule

ID:117955

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O₃
Molecular Mass
128.08616
Exact Mass
128.022192
Charge
0
InChI
InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H,(H,8,9)(H2,5,6,7)
InChIKey
FERCTUUKKXAWIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH][nH]c(=O)c1
Isomeric Smiles
c1(cc(=O)[nH][nH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9457755
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.1880047
LogD (pH = 7.4)
-3.3999782
Log P
-1.1792029
Molar Refractivity
38.9469
Polarizability
10.226673
Polar Surface Area
78.43
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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