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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
36997
Molecular Scaffold
div@@@Ree|JnxVjijIIbJ`_peYv@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
[CH]1[C@]2C=C[C@@H]3C=N[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8N/c1-2-6-4-9-7-3-5(1)8(6)7/h1-8H/t5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VZNMCXOBAABCPS-HSNKUXOKSA-N