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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
19057
Molecular Scaffold
dnf@@@Ri^DpjZjjh`TQDR@
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[C@@H]1[C@@H]2N(C3)[C@@H]2[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO/c8-4-1-3-2-7-5(3)6(4)7/h3-8H,1-2H2/t3-,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BDBGUDSEQBSBHC-AZGQCCRYSA-N