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January 28, 2026
C6H8
Datos Químicos de C6H8
ID
695
Molecular Scaffold
dfD@@DjYBRlJjjbBQDQH@
Molecular Formula
C6H8
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
80.1295
Programa de Cálculo
G16
SMILES
C1[C@H]2[C@H]3[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8/c1-3-5-2-6(3)4(1)5/h3-6H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YEAYFULNJOTWFN-UHFFFAOYSA-N