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January 28, 2026
C5H3NO3
Datos Químicos de C5H3NO3
ID
24930
Molecular Scaffold
diVL@BCJrQQPkFxZfZd@@
Molecular Formula
C5H3NO3
Elemental Composition %
C: 41.6666666666667%
H: 25%
O: 25%
N: 8.33333333333333%
Weight
125.083
Programa de Cálculo
G16
SMILES
N=C1Oc(occ2)c2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H3NO3/c6-5-8-3-1-2-7-4(3)9-5/h1-2,6H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WYMCXGDQSCMIOJ-UHFFFAOYSA-N