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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
40488
Molecular Scaffold
diLD@@yJZ~SDHfxZjjjjaILQRh@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C1O[C@@H]1[C@@]12O[C@H]3[C@@H]1C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-3-6-4(1)7(3,9-6)5-2-8-5/h3-6H,1-2H2/t3-,4-,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NMACRYWHBBVYFA-ZFYZTMLRSA-N