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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
20196
Molecular Scaffold
daU@@@YJeVDijzjijHIBRT`_pfXr@
Molecular Formula
C6H6N2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 0%
N: 14.2857142857143%
Weight
106.128
Programa de Cálculo
G16
SMILES
[CH]1N([C@H]23)[C@H]3C=C[C@H]2[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c1-2-5-6-4(1)7-3-8(5)6/h1-8H/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YTVWSWPCWJERAH-PBXRRBTRSA-N