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January 28, 2026
C3H5NO2
Datos Químicos de C3H5NO2
ID
632
Molecular Scaffold
eOHBNZ`@
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
NC([C@@H]1OC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5NO2/c4-3(5)2-1-6-2/h2H,1H2,(H2,4,5)/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FMAZQSYXRGRESX-UWTATZPHSA-N