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January 28, 2026
C5H9NO3
Datos Químicos de C5H9NO3
ID
95656
Molecular Scaffold
gOy@LDigkij`@
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([C@H]1O)OCC[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO3/c6-5-4(8)3(7)1-2-9-5/h3-4,6-8H,1-2H2/t3-,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AJAXWDRNULLITO-DMTCNVIQSA-N