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January 28, 2026
C3H4N2O2
Datos Químicos de C3H4N2O2
ID
2119
Molecular Scaffold
gOt`LqTigMii`@
Molecular Formula
C3H4N2O2
Elemental Composition %
C: 27.2727272727273%
H: 36.3636363636364%
O: 18.1818181818182%
N: 18.1818181818182%
Weight
100.077
Programa de Cálculo
G16
SMILES
N=C1OCOC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N2O2/c4-2-3(5)7-1-6-2/h4-5H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CYWBPQWBVDCJNZ-UHFFFAOYSA-N