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January 28, 2026
C4H3NO4
Datos Químicos de C4H3NO4
ID
45932
Molecular Scaffold
difB@FAJGHheDZyjfX@@
Molecular Formula
C4H3NO4
Elemental Composition %
C: 33.3333333333333%
H: 25%
O: 33.3333333333333%
N: 8.33333333333333%
Weight
129.071
Programa de Cálculo
G16
SMILES
N=C(C(OC1)=O)OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3NO4/c5-3-4(7)8-1-2(6)9-3/h5H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UPCSYACRKGABBM-UHFFFAOYSA-N