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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
50422
Molecular Scaffold
gKP@DiVj@@
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[C@@H]1[C@H](C=O)C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-4-6-2-1-3-7(6)5-9/h1-2,4-7H,3H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FDUQGYQRABKQKJ-NKWVEPMBSA-N