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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
24035
Molecular Scaffold
gFx@@eJf`@@@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#CCc1ccncc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BMVSAKPRNWZCPG-UHFFFAOYSA-N