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January 28, 2026
C6H6O
Datos Químicos de C6H6O
ID
3631
Molecular Scaffold
dnTH@@Rf[BrbZfjjjfbHlQRdt@
Molecular Formula
C6H6O
Elemental Composition %
C: 46.1538461538462%
H: 46.1538461538462%
O: 7.69230769230769%
N: 0%
Weight
94.1126
Programa de Cálculo
G16
SMILES
O1[C@H]2[C@@H]3[C@H]2[C@@H]2[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O/c7-5-1-2(5)4-3(1)6(4)7/h1-6H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IVBDGYKGNAEMNL-UHFFFAOYSA-N