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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
16735
Molecular Scaffold
gGp@Di[DujjRQP@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O=CC1=C[C@@H](C2)[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-4-5-1-6-3-7(6)2-5/h1,4,6-7H,2-3H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DJMBGNUMPODJJU-RNFRBKRXSA-N