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January 28, 2026
C5H9NO3
Datos Químicos de C5H9NO3
ID
96310
Molecular Scaffold
daFD@LBdigVzfj`@
Molecular Formula
C5H9NO3
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 16.6666666666667%
N: 5.55555555555556%
Weight
131.13
Programa de Cálculo
G16
SMILES
N=C(C1)OCOC[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO3/c6-5-1-4(7)2-8-3-9-5/h4,6-7H,1-3H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JQVUVBBCMFPSRZ-BYPYZUCNSA-N