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January 28, 2026
C4H7NO3
Datos Químicos de C4H7NO3
ID
12480
Molecular Scaffold
gOq`AbeJm]UT@bS@
Molecular Formula
C4H7NO3
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 20%
N: 6.66666666666667%
Weight
117.104
Programa de Cálculo
G16
SMILES
[NH][C@@]1OCOCCO1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8NO3/c5-4-7-2-1-6-3-8-4/h4-5H,1-3H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VLXRYIWJDLXFAK-BYPYZUCNSA-N