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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
44429
Molecular Scaffold
ditD@@QIeepf{aZjjkLQSh@
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=C1O[C@H]2[C@]11CC[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-6-7-2-1-4(3-7)5(7)9-6/h4-5H,1-3H2/t4-,5+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QXDOHYMMTVXNPW-JCGDXUMPSA-N