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January 28, 2026
C4H3N3
Datos Químicos de C4H3N3
ID
3813
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C4H3N3
Elemental Composition %
C: 40%
H: 30%
O: 0%
N: 30%
Weight
93.0888
Programa de Cálculo
G16
SMILES
N#Cc1ccn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3N3/c5-3-4-1-2-6-7-4/h1-2H,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YMJLEPMVGQBLHL-UHFFFAOYSA-N