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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
16404
Molecular Scaffold
dafH@FAIfVn[fjjdQ]@@
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=C1[C@H](C2)C[C@H]2NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c8-6-3-7-5-1-4(6)2-5/h4-5,7H,1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VMCJKMKKOQWWFD-UHFFFAOYSA-N