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January 28, 2026
C5H9NO3
Datos Químicos de C5H9NO3
ID
115693
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C5H9NO3
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 16.6666666666667%
N: 5.55555555555556%
Weight
131.13
Programa de Cálculo
G16
SMILES
CO[C@@H]1[C@H](C(N)=O)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO3/c1-8-3-2-9-4(3)5(6)7/h3-4H,2H2,1H3,(H2,6,7)/t3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GHBDVGSDNZBKBI-QWWZWVQMSA-N