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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
51115
Molecular Scaffold
dfDH@@ReXSBJjjjrDdJ@@
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=CC[C@@]12[C@@H]3O[C@@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-2-1-7-3-4(7)5-6(7)9-5/h2,4-6H,1,3H2/t4-,5+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LAJNNORXRNDSQT-WNJXEPBRSA-N