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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
84586
Molecular Scaffold
dadD@@QIeWB[fjjTqE@@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C[C@H]([C@H]12)C=C[C@H]2OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-4-2-3-5-6(4)7(8)9-5/h2-6H,1H3/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LXGVEYABUZZBFB-HCWXCVPCSA-N