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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
39372
Molecular Scaffold
diTD@@qJYU[fFjiZRDt@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C1O[C@@H](C=C2)O[C@@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-2-6-3-4-7(9-6)8-5-1/h1-4,6-7H,5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ISHWEJQKDZJZHO-RNFRBKRXSA-N