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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
36012
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
N#CC[C@H](C1CC1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c8-4-3-7(5-9)6-1-2-6/h6-7H,1-3H2/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QGXSRJOOKVDWDY-ZETCQYMHSA-N