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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
71453
Molecular Scaffold
daTH@@RYeIjynZjjlREFP@
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@@](C1)([C@@H]2C3)[C@H]2[C@@H]1C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-5-1-4-6-3(5)2-7(4,6)9/h3-4,6,9H,1-2H2/t3-,4+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTHQABSHMIDYRQ-HPQVQDLLSA-N