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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
28937
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
Cc1cccn1CC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-7-3-2-5-9(7)6-4-8/h2-3,5H,6H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IOKFLJBWTNGTQJ-UHFFFAOYSA-N