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January 28, 2026
C4H4N2O3
Datos Químicos de C4H4N2O3
ID
45921
Molecular Scaffold
dieL@FDDkHheDVyjZX@@
Molecular Formula
C4H4N2O3
Elemental Composition %
C: 30.7692307692308%
H: 30.7692307692308%
O: 23.0769230769231%
N: 15.3846153846154%
Weight
128.087
Programa de Cálculo
G16
SMILES
N=C(COC1=O)NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O3/c5-2-1-9-4(8)3(7)6-2/h1H2,(H2,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QUNAHTQJKJRXFK-UHFFFAOYSA-N