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January 28, 2026
C8H8
Datos Químicos de C8H8
ID
20214
Molecular Scaffold
dat@@DiYbhfkfyjjjfRXbUQet@
Molecular Formula
C8H8
Elemental Composition %
C: 50%
H: 50%
O: 0%
N: 0%
Weight
104.152
Programa de Cálculo
G16
SMILES
C1=C[C@H]2[C@@H]3[C@H]2[C@@H]2[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8/c1-2-4-7-5-3(1)6(5)8(4)7/h1-8H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BJZDWRZMKZPCPU-UHFFFAOYSA-N