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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
14326
Molecular Scaffold
dafH@DAIeTj[fjjdJT`@
Molecular Formula
C6H9NO
Elemental Composition %
C: 35.2941176470588%
H: 52.9411764705882%
O: 5.88235294117647%
N: 5.88235294117647%
Weight
111.143
Programa de Cálculo
G16
SMILES
O=C1N[C@H](CC2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c8-6-3-4-1-2-5(4)7-6/h4-5H,1-3H2,(H,7,8)/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BPCPUGDYRQEWBS-WHFBIAKZSA-N