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January 28, 2026
C6H6O
Datos Químicos de C6H6O
ID
949
Molecular Scaffold
gFp@DiTt@@@
Molecular Formula
C6H6O
Elemental Composition %
C: 46.1538461538462%
H: 46.1538461538462%
O: 7.69230769230769%
N: 0%
Weight
94.1126
Programa de Cálculo
G16
SMILES
Oc1ccccc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ISWSIDIOOBJBQZ-UHFFFAOYSA-N