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January 28, 2026
C6H3N3
Datos Químicos de C6H3N3
ID
23960
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C6H3N3
Elemental Composition %
C: 50%
H: 25%
O: 0%
N: 25%
Weight
117.111
Programa de Cálculo
G16
SMILES
N#Cc1c(C#N)[nH]cc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H3N3/c7-3-5-1-2-9-6(5)4-8/h1-2,9H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SWIRXXWZEVGZSC-UHFFFAOYSA-N