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January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
34736
Molecular Scaffold
dne@@@IJfTsJIjjjbAQDfHG|IFD`
Molecular Formula
C6H5N3
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 0%
N: 21.4285714285714%
Weight
119.127
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@]2N3[C@@H]1[C@H]3C[N]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N3/c7-1-3-5-4-2-8-6(3)9(4)5/h3-6,8-9H,2H2/t3-,4+,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KOGIFCAKSXCJRV-SLPGGIOYSA-N