Molecule

ID:114732

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-8-3-4(6(11)12)5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)
InChIKey
OQOZKHDSUDJUDR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(C)c(=O)n(c1=O)C
Isomeric Smiles
n1(c(=O)c(cn(c1=O)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0954583
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.195536
LogD (pH = 7.4)
-4.2827973
Log P
-0.82069576
Molar Refractivity
41.837
Polarizability
15.808021
Polar Surface Area
77.92
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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