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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
47017
Molecular Scaffold
diTD@@EIe[inEjjjPhtABIaX
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(CC1)[CH][C@]2[C@@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9O2/c8-6-1-2-7-5(3-6)4-9-7/h3,5,7H,1-2,4H2/t5-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YPTIRDCNWASXPM-VDTYLAMSSA-N