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January 28, 2026
C4H7NO3
Datos Químicos de C4H7NO3
ID
10126
Molecular Formula
C4H7NO3
Elemental Composition %
C: 26.6666666666667%
H: 46.6666666666667%
O: 20%
N: 6.66666666666667%
Weight
117.104
Programa de Cálculo
G16
SMILES
OC[C@H](C=O)NC=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7NO3/c6-1-4(2-7)5-3-8/h1,3-4,7H,2H2,(H,5,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OVCKJDJYSPLREM-BYPYZUCNSA-N