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January 28, 2026
C4H5NO3
Datos Químicos de C4H5NO3
ID
7946
Molecular Scaffold
gOx`FDdrikUL@@
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[C@@H]1O)OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO3/c5-3-1-2(6)4(7)8-3/h2,5-6H,1H2/t2-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FBQVVIIEDBQSKA-REOHCLBHSA-N