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January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
34277
Molecular Scaffold
dne@@@qJYRhfijjjbbDjcHG|HBQ`
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@]1([C@@H]23)[C@@H]3N[C@]2[N]C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-1-6-2-8-5-3(6)4(6)9-5/h3-5,8-9H,2H2/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VWWMETLRGLYGME-BXKVDMCESA-N