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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
84178
Molecular Scaffold
gGp@Di[DujjRQP@
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@H]([C@H]1[C@@H]2C1)C=C2C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-3-4-1-7(9)6-2-5(4)6/h1,3,5-7,9H,2H2/t5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTMKSTGNYSVKRH-FSDSQADBSA-N