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January 28, 2026
C5H3NO2
Datos Químicos de C5H3NO2
ID
11693
Molecular Scaffold
gGp`@dfWDujjf`@
Molecular Formula
C5H3NO2
Elemental Composition %
C: 45.4545454545455%
H: 27.2727272727273%
O: 18.1818181818182%
N: 9.09090909090909%
Weight
109.084
Programa de Cálculo
G16
SMILES
N#C[C@]1([C@H]2C1)OC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H3NO2/c6-2-5-1-3(5)4(7)8-5/h3H,1H2/t3-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CVEYFSHLNDLOLG-NQXXGFSBSA-N