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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
24464
Molecular Scaffold
diV@@@Re[RkaiZV`@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
C1=CC2=CNC=CC2=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c1-2-7-4-5-9-6-8(7)3-1/h1-6,9H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IVAATAQAFOAALG-UHFFFAOYSA-N