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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19180
Molecular Scaffold
dnDH@@RYgJIfjiQEb@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]1C=C2)[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-4-5-2-3-6(4)7(5)8/h2-6H,1H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XXCPNCYYXDLGDX-PHDIDXHHSA-N