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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
14321
Molecular Scaffold
dadD@@QIeTj[fjjdIU@_pfYV@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
O=C1O[C@@H](CC2)[C@]2[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7O2/c7-6-3-4-1-2-5(4)8-6/h3-5H,1-2H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WEMXVDISALZBKV-RFZPGFLSSA-N