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January 28, 2026
C3H5NO
Datos Químicos de C3H5NO
ID
91
Molecular Scaffold
gKY@DDfVj@@
Molecular Formula
C3H5NO
Elemental Composition %
C: 30%
H: 50%
O: 10%
N: 10%
Weight
71.0787
Programa de Cálculo
G16
SMILES
O=C1NCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MNFORVFSTILPAW-UHFFFAOYSA-N