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January 28, 2026
C3H5NO2
Datos Químicos de C3H5NO2
ID
429
Molecular Scaffold
gKY@DDfVj@@
Molecular Formula
C3H5NO2
Elemental Composition %
C: 27.2727272727273%
H: 45.4545454545455%
O: 18.1818181818182%
N: 9.09090909090909%
Weight
87.0777
Programa de Cálculo
G16
SMILES
O[C@@H](CN1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5NO2/c5-2-1-4-3(2)6/h2,5H,1H2,(H,4,6)/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BYBSZKOGUBQJEE-UWTATZPHSA-N