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January 28, 2026
C5H9NO
Datos Químicos de C5H9NO
ID
3450
Molecular Scaffold
gGx@@eJqFuURbT@
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
O[C@@H]1[C@@H]2N[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9NO/c7-4-2-1-3-5(4)6-3/h3-7H,1-2H2/t3-,4+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VQFYMRQVBNYGJP-MROZADKFSA-N