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January 28, 2026
C4H5NO3
Datos Químicos de C4H5NO3
ID
8772
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
N#C[C@@H]([C@H](C=O)O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO3/c5-1-3(7)4(8)2-6/h2-4,7-8H/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NQTFZKHTUAVPEU-IMJSIDKUSA-N