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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
25229
Molecular Scaffold
diTD@@yIfUInEijZ@@
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(CC1)c2c1occ2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-6-1-2-7-5(6)3-4-9-7/h3-4H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATMXRPRQNCMLSN-UHFFFAOYSA-N