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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
19809
Molecular Scaffold
daTD@@yIfwBifyjjjIHTjL`@
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=C(C1)[C@H]2[C@@H]1[C@H]1O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-3-1-2-4(3)6-5(2)8-6/h2,4-6H,1H2/t2-,4+,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MQJMXOGRTOTHKU-REXQBJLCSA-N