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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
17150
Molecular Scaffold
dfF@@@RidIJpjjjpHbI@@
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@]1(C2)N3[C@@H]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2/c7-3-6-1-5-4(6)2-8(5)6/h4-5,8H,1-2H2/t4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FCMBUASOLLWDHI-ZLUOBGJFSA-N