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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
44701
Molecular Scaffold
diTD@@EIeUJfyjjZPeT@
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(C1)[C@H](C2)[C@@H]1CC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-5-1-4-2-7(9)6(4)3-5/h4,6H,1-3H2/t4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QCRBVSULBFNXKB-NJGYIYPDSA-N