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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
85599
Molecular Scaffold
daFD@DCdfUzYji`@
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
O[C@@H](CC(CN1)=O)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c7-3-1-4(8)5(9)6-2-3/h4,8H,1-2H2,(H,6,9)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KHXOLLHQXKXMEQ-BYPYZUCNSA-N