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January 28, 2026
C3H5NO2
Datos Químicos de C3H5NO2
ID
430
Molecular Scaffold
gKY@LDidZZ@@
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
N=C1OC[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5NO2/c4-3-2(5)1-6-3/h2,4-5H,1H2/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BRYYUYBPMHPOAJ-UWTATZPHSA-N