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January 28, 2026
C5H9NO
Datos Químicos de C5H9NO
ID
1901
Molecular Scaffold
gJx@@eRccUT@@
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]1N(C2)C[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO/c1-4-5(7)2-6(4)3-5/h4,7H,2-3H2,1H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BXPJXKHNMFEMFK-SCSAIBSYSA-N