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January 28, 2026
C4H5NO3
Datos Químicos de C4H5NO3
ID
7900
Molecular Scaffold
gFq`@jdrfmU@Oxfp
Molecular Formula
C4H5NO3
Elemental Composition %
C: 30.7692307692308%
H: 38.4615384615385%
O: 23.0769230769231%
N: 7.69230769230769%
Weight
115.088
Programa de Cálculo
G16
SMILES
C[C@@H](O[C@]1[NH])OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6NO3/c1-2-7-3(5)4(6)8-2/h2-3,5H,1H3/t2-,3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GBSIURYEGLAELE-PWNYCUMCSA-N