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January 28, 2026
C4H3NO2
Datos Químicos de C4H3NO2
ID
2116
Molecular Scaffold
gOx`DJdrq[Tr@@
Molecular Formula
C4H3NO2
Elemental Composition %
C: 40%
H: 30%
O: 20%
N: 10%
Weight
97.0728
Programa de Cálculo
G16
SMILES
O=C(C=CN1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3NO2/c6-3-1-2-5-4(3)7/h1-2H,(H,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WIFCKLPZYYALGY-UHFFFAOYSA-N