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January 28, 2026
C3H2N6
Datos Químicos de C3H2N6
ID
123539
Molecular Scaffold
diU`@@cBhTiVtfxYjfX@_pdHJ@
Molecular Formula
C3H2N6
Elemental Composition %
C: 27.2727272727273%
H: 18.1818181818182%
O: 0%
N: 54.5454545454545%
Weight
122.091
Programa de Cálculo
G16
SMILES
C1=NN2[N]N=CN=C2[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N6/c1-4-3-5-2-7-9(3)8-6-1/h1-2,8H,(H,4,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AAESMMBRPQXRNK-UHFFFAOYSA-N