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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
24185
Molecular Scaffold
div@@@rRIPkFJnFijjQTf`OxQLk@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
C1N2C=C[C@]3C=C[C@H]1[C@]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-7-5-9-4-3-6(1)8(7)9/h1-4,6-8H,5H2/t6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FAYZPUWSVGTDLN-GJMOJQLCSA-N