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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
34718
Molecular Scaffold
dnd@@Di[pljfZjjIIbJT`@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
N#C[C@H]1[C@H]2[C@@H]3C=C[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c9-3-6-7-4-1-2-5(7)8(4)6/h1-2,4-8H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PZZLMZAHBBBPJJ-UHFFFAOYSA-N