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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
66527
Molecular Scaffold
dfd@@DjVDplhjjjj@@
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@]1([C@@H]2[C@H]3[C@H]4[C@H]12)[C@@]34C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c1-7-3-4(7)6-5(3)8(6,7)2-9/h3-6H,1H3/t3-,4+,5-,6+,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QBNCJRFNKWNNHX-CBUHOJLWSA-N