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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
93484
Molecular Scaffold
daFD@NAdfUjYji`@
Molecular Formula
C5H7NO3
Elemental Composition %
C: 31.25%
H: 43.75%
O: 18.75%
N: 6.25%
Weight
129.115
Programa de Cálculo
G16
SMILES
N=C(CC1=O)OC[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c6-5-1-3(7)4(8)2-9-5/h4,6,8H,1-2H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DYTDGBVQMHVJBV-BYPYZUCNSA-N