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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
16719
Molecular Scaffold
gGx@@eRsFuUJBb@
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#CC1=C[C@@H](C2)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2/c7-2-5-1-6-4-8(6)3-5/h1,6,8H,3-4H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CNRRRFLKNAWNHU-ZCFIWIBFSA-N