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January 28, 2026
C3H3N5
Datos Químicos de C3H3N5
ID
21533
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C3H3N5
Elemental Composition %
C: 27.2727272727273%
H: 27.2727272727273%
O: 0%
N: 45.4545454545455%
Weight
109.092
Programa de Cálculo
G16
SMILES
Nc1c(C#N)nn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H3N5/c4-1-2-3(5)7-8-6-2/h(H3,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RWNZAMWJEFJGJT-UHFFFAOYSA-N