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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37667
Molecular Scaffold
dilH@@RfUTpj[fGajjjjaaILQRdtyC@@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
O1[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[C@@H]2[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-7-4-1-2-3(1)6(7)8(9)5(2)4/h1-8H/t1-,2+,3-,4-,5+,6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTXBAISNWLWCFP-YNAYPQENSA-N