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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
4677
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C6H6N2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 0%
N: 14.2857142857143%
Weight
106.128
Programa de Cálculo
G16
SMILES
Cc1ccc(C#N)[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2/c1-5-2-3-6(4-7)8-5/h2-3,8H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LHTWORABVYVKEC-UHFFFAOYSA-N