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January 28, 2026
C4H5NO4
Datos Químicos de C4H5NO4
ID
22809
Molecular Scaffold
daFL@JANRYY[fij@@
Molecular Formula
C4H5NO4
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 28.5714285714286%
N: 7.14285714285714%
Weight
131.087
Programa de Cálculo
G16
SMILES
O/N=C(/COCO1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO4/c6-4-3(5-7)1-8-2-9-4/h7H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MXBHWWGQQFODNY-UHFFFAOYSA-N