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January 28, 2026
C5H9NO
Datos Químicos de C5H9NO
ID
2198
Molecular Scaffold
gKY@DDfVj@@
Molecular Formula
C5H9NO
Elemental Composition %
C: 31.25%
H: 56.25%
O: 6.25%
N: 6.25%
Weight
99.1325
Programa de Cálculo
G16
SMILES
C[C@@H](CN1C)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO/c1-4-3-6(2)5(4)7/h4H,3H2,1-2H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FQBVJCSQKHANSV-SCSAIBSYSA-N