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January 28, 2026
C4H4N2O3
Datos Químicos de C4H4N2O3
ID
45934
Molecular Scaffold
dieL@FDDkHhdhZyjfX@@
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(C(O1)=N)OCC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O3/c5-3-4(6)9-2(7)1-8-3/h5-6H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BZEIQBNPCBRICN-UHFFFAOYSA-N