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January 28, 2026
C3H4O2
Datos Químicos de C3H4O2
ID
147
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C3H4O2
Elemental Composition %
C: 33.3333333333333%
H: 44.4444444444444%
O: 22.2222222222222%
N: 0%
Weight
72.0628
Programa de Cálculo
G16
SMILES
O=C[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IWYRWIUNAVNFPE-VKHMYHEASA-N