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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
125511
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
Cc1nn(CC#N)cc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-6-2-4-9(8-6)5-3-7/h2,4H,5H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KJTZQQSHCZIVAL-UHFFFAOYSA-N