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January 28, 2026
C5H9NO3
Datos Químicos de C5H9NO3
ID
112126
Molecular Scaffold
gFy@LDiTvfh@
Molecular Formula
C5H9NO3
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 16.6666666666667%
N: 5.55555555555556%
Weight
131.13
Programa de Cálculo
G16
SMILES
OC[C@H]1N=COC[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO3/c7-1-4-5(8)2-9-3-6-4/h3-5,7-8H,1-2H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TUOAAUWGHIGCIZ-WHFBIAKZSA-N