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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
29339
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
Cc1c[nH]c(C)c1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-5-4-9-6(2)7(5)3-8/h4,9H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPKAHQLZSNDNLV-UHFFFAOYSA-N