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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
35659
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#C[C@@H](CC1)C=C1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6N2/c8-4-6-1-2-7(3-6)5-9/h3,6H,1-2H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PHYFFWJVDADRAZ-ZCFIWIBFSA-N