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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
16134
Molecular Scaffold
gGp@Di[DujjaP@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O=C[C@@]12C=CC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-5-7-3-1-2-6(7)4-7/h1,3,5-6H,2,4H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MQVAALHBUAKPFO-BQBZGAKWSA-N