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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
4960
Molecular Scaffold
gFp@DiTt@@@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
Cc(cccc1)c1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QWVGKYWNOKOFNN-UHFFFAOYSA-N