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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
18103
Molecular Scaffold
dadH@@RfUJfzjfiHaHG|HVU`
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C1O[C@H]2C=CC[C@]2[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9O/c1-2-6-4-5-8-7(6)3-1/h1,3-4,6-7H,2,5H2/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XIWKIIRQNUJQFN-RQJHMYQMSA-N