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January 28, 2026
C4H5NO
Datos Químicos de C4H5NO
ID
403
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C4H5NO
Elemental Composition %
C: 36.3636363636364%
H: 45.4545454545455%
O: 9.09090909090909%
N: 9.09090909090909%
Weight
83.0897
Programa de Cálculo
G16
SMILES
C[C@]1(C#N)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO/c1-4(2-5)3-6-4/h3H2,1H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LVEMNYRWPAJPPV-SCSAIBSYSA-N