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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
22942
Molecular Scaffold
dnFH@FCIEDKJjijHP@
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@@](C1)([C@H]1OC1)/C1=N/O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c7-5-1-4(5)9-2-3(5)6-8/h4,7-8H,1-2H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NPTJLQPHSVRDEF-CRCLSJGQSA-N