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January 28, 2026
C4H3NO3
Datos Químicos de C4H3NO3
ID
10000
Molecular Formula
C4H3NO3
Elemental Composition %
C: 36.3636363636364%
H: 27.2727272727273%
O: 27.2727272727273%
N: 9.09090909090909%
Weight
113.072
Programa de Cálculo
G16
SMILES
N#C[C@H](C=O)OC=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3NO3/c5-1-4(2-6)8-3-7/h2-4H/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BBNUXLMYGSROBT-SCSAIBSYSA-N