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January 28, 2026
C6H8
Datos Químicos de C6H8
ID
669
Molecular Scaffold
gGp@Di[DujjRQP@
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]2C=CC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8/c1-2-5-4-6(5)3-1/h1-2,5-6H,3-4H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BAOZQZPGQWXJOW-NTSWFWBYSA-N