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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
43327
Molecular Scaffold
diTD@@IIf^[nEifjRit@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C([C@H](C1)[C@H]1C=C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-6-2-1-4-3-5(4)7(6)9/h1-2,4-5H,3H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KOODQNMPCJGUFF-CRCLSJGQSA-N