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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
18656
Molecular Scaffold
dadH@@RYeJfyjjeDaH@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O=C1[C@H](C2)[C@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-7-3-1-2-5-4-6(5)7/h1-2,5-6H,3-4H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HXOUKQMDQCSFDW-PHDIDXHHSA-N