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January 28, 2026
C4H5NO
Datos Químicos de C4H5NO
ID
556
Molecular Scaffold
gBQ@@eJuT@@
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
N#C[C@@H]1OCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO/c5-3-4-1-2-6-4/h4H,1-2H2/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SHMLZNJGRQRUSC-SCSAIBSYSA-N