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January 28, 2026
C6H3N3
Datos Químicos de C6H3N3
ID
23936
Molecular Scaffold
gKT@AdiVf@@
Molecular Formula
C6H3N3
Elemental Composition %
C: 50%
H: 25%
O: 0%
N: 25%
Weight
117.111
Programa de Cálculo
G16
SMILES
N#CC#Cc1cnc[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H3N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VEZWMFGVOMEMDI-UHFFFAOYSA-N