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January 28, 2026
C4H5NO
Datos Químicos de C4H5NO
ID
603
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@H]1O[C@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO/c1-3-4(2-5)6-3/h3-4H,1H3/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQETWAGDQMEXEW-IUYQGCFVSA-N