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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
37004
Molecular Scaffold
diN@@@RiiT[FKjFjjjV`TIIbZ@@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
C([C@H]1[C@@H]23)=C[C@]22N1[C@@H]3C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8N/c1-3-8-4-2-6-7(8)5(1)9(6)8/h1-7,9H/t5-,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BLAWZEQPLSHYGG-KVFPUHGPSA-N