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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
108018
Molecular Scaffold
dnTH@@RfULJbZfjjjjQYBUQd@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
OC[C@]12O[C@@H]3[C@H]1[C@@H]1[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c8-1-7-4-2-3(4)6(9-7)5(2)7/h2-6,8H,1H2/t2-,3+,4-,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HXNNDXSFFYDROQ-ABNYENBBSA-N