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January 28, 2026
C4H3NO4
Datos Químicos de C4H3NO4
ID
47271
Molecular Scaffold
difB@AAJyIeg[fii`@
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(C1=O)OCOC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3NO4/c5-3-2(6)4(7)9-1-8-3/h5H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KBECVSUUSSWNSO-UHFFFAOYSA-N