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January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
28655
Molecular Scaffold
gFx@@eJf`@@@
Molecular Formula
C6H5N3
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 0%
N: 21.4285714285714%
Weight
119.127
Programa de Cálculo
G16
SMILES
Nc(cc1)ncc1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KDVBYUUGYXUXNL-UHFFFAOYSA-N