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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
16034
Molecular Scaffold
gJx@@eLmcUUI@@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1NC2)[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c1-4-5-6(4,2-7)3-8-5/h4-5,8H,3H2,1H3/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VSYSDOBBDINFPN-SRQIZXRXSA-N