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January 28, 2026
C3H5NO
Datos Químicos de C3H5NO
ID
146
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C3H5NO
Elemental Composition %
C: 30%
H: 50%
O: 10%
N: 10%
Weight
71.0787
Programa de Cálculo
G16
SMILES
O=C[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5NO/c5-2-3-1-4-3/h2-4H,1H2/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XINHDFIDPBPOHI-GSVOUGTGSA-N