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January 28, 2026
C4H5N3O2
Datos Químicos de C4H5N3O2
ID
129948
Molecular Scaffold
gOx`BFdrm[Rt@@
Molecular Formula
C4H5N3O2
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 14.2857142857143%
N: 21.4285714285714%
Weight
127.103
Programa de Cálculo
G16
SMILES
NC(C1=O)=CON=C1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3O2/c5-2-1-9-7-4(6)3(2)8/h1H,5H2,(H2,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MLYAPYOPWRRFIZ-UHFFFAOYSA-N