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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
73437
Molecular Scaffold
datH@@RfUpjZn[jjjjjEdILn`@
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@@]12[C@@H]([C@@H]34)[C@H]1[C@@H]4[C@@H]3OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-7-1-9-6-2-3(6)5(7)4(2)7/h2-6,8H,1H2/t2-,3+,4+,5-,6-,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GVCSJTNQYIGEPF-VCOCUGDESA-N