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January 28, 2026
C3H6O2
Datos Químicos de C3H6O2
ID
155
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C3H6O2
Elemental Composition %
C: 27.2727272727273%
H: 54.5454545454545%
O: 18.1818181818182%
N: 0%
Weight
74.0786
Programa de Cálculo
G16
SMILES
OC[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CTKINSOISVBQLD-GSVOUGTGSA-N