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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19833
Molecular Scaffold
daTH@@ReVaJYnjfjbbHbSH@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C1[C@H]2C=C[C@H]3O[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-2-6-7(8-6)5-3-4(1)5/h1-2,4-7H,3H2/t4-,5+,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ONANPGIFKXJAMC-JRTVQGFMSA-N