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January 28, 2026
C6H6
Datos Químicos de C6H6
ID
214
Molecular Scaffold
gFp@DiTt@@@
Molecular Formula
C6H6
Elemental Composition %
C: 50%
H: 50%
O: 0%
N: 0%
Weight
78.1136
Programa de Cálculo
G16
SMILES
c1ccccc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UHOVQNZJYSORNB-UHFFFAOYSA-N