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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
69407
Molecular Scaffold
gGx@@eRsFuULB@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C[C@@](C1)(C=C2)N1[C@@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-7-3-2-6(4-8)9(7)5-7/h2-3,6,9H,5H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NYJJTGITTNOCKV-BQBZGAKWSA-N