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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
54573
Molecular Scaffold
dfDH@@RfTsJJjjjrHbr@@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
CC([C@@]1(C2)[C@@H]3O[C@H]2[C@H]13)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-3(8)7-2-4-5(7)6(7)9-4/h4-6H,2H2,1H3/t4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITOKVQBVLLCYKJ-MVIOUDGNSA-N