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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
38337
Molecular Scaffold
ditD@@yJZ^qjzajjikHQRd@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C1[C@@H]2O[C@H]1[C@@]21OCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-2-7(8-3-1)5-4-6(7)9-5/h1-2,5-6H,3-4H2/t5-,6+,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LSPCORZUYMQMCC-ZMONIFLSSA-N