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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
67147
Molecular Scaffold
dnfH@BAIfhfifjjdRL`@
Molecular Formula
C5H5NO3
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 21.4285714285714%
N: 7.14285714285714%
Weight
127.099
Programa de Cálculo
G16
SMILES
O[C@@]1([C@@H](C2=O)N[C@@H]11)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c7-2-1-4(8)3(6-1)5(2,4)9/h1,3,6,8-9H/t1-,3+,4+,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SYFSJUMHINKHEM-IACAJAPZSA-N