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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
16090
Molecular Scaffold
gGx@@eJqFuSTd@
Molecular Formula
C6H6N2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 0%
N: 14.2857142857143%
Weight
106.128
Programa de Cálculo
G16
SMILES
N#C[C@@]12N[C@@H]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2/c7-4-6-3-1-2-5(6)8-6/h1-2,5,8H,3H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XRXBIGBGCFGJDY-NTSWFWBYSA-N