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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
8591
Molecular Scaffold
daTD@@QIe[BijyjjjsHTj@@
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@]2(C3)[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-5-4-3-1-6(4,2-3)8-5/h3-4H,1-2H2/t3?,4-,6?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PDBNPCPYFDAPAV-NHTYNGABSA-N