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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
9713
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
N[C@@]1(C=CCC1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c7-5-6(8)3-1-2-4-6/h1,3H,2,4,8H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OKIJRISBZDIKDO-ZCFIWIBFSA-N