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January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
35021
Molecular Scaffold
gJx@@eLmcUUL`@
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@]2(C#N)NC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N3/c7-1-4-5-2-9-6(4,5)3-8/h4-5,9H,2H2/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPLFSRQTKOXQRY-PBXRRBTRSA-N