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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
82660
Molecular Scaffold
daTH@@RYepjZnZjjbRXbeH@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
O[C@@H]([C@H]1C[C@H]23)[C@H]3[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-6-2-1-3-5(6)4(2)7(3)9/h2-6,8H,1H2/t2-,3+,4+,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KKGQBDBJAULUAW-SXUWKVJYSA-N