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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19704
Molecular Scaffold
dnd@@Di[pljfZjjIIbJT`@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O[C@H]1[C@H]2[C@@H]3C=C[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-7-5-3-1-2-4(5)6(3)7/h1-8H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKFGOKDRYJDRKX-UHFFFAOYSA-N