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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
49498
Molecular Scaffold
gJp@DjTZj`@
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@@H]([C@H](C1)C2)[C@]12C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-3-6-5-1-7(6,2-5)4-9/h3-6H,1-2H2/t5?,6-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OVFOXMIXRDRIGO-HUDPQJTASA-N