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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
45343
Molecular Scaffold
diTD@@yIfVijEjijQIR@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
O=C(C[C@H]1CC2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-5-2-1-4-3-6(9)7(4)5/h4,7H,1-3H2/t4-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XCMKDHWHXGORDO-FBCQKBJTSA-N