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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
18706
Molecular Scaffold
dnDH@@ReVDijjiRDd@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
O[C@H]1C=CC[C@H]2O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c7-4-2-1-3-5-6(4)8-5/h1-2,4-7H,3H2/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WWADCKSALBPDIM-HCWXCVPCSA-N