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January 28, 2026
C6H11NO
Datos Químicos de C6H11NO
ID
18729
Molecular Scaffold
dnF@@@ReVDijjjRDd@
Molecular Formula
C6H11NO
Elemental Composition %
C: 31.5789473684211%
H: 57.8947368421053%
O: 5.26315789473684%
N: 5.26315789473684%
Weight
113.159
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2N[C@@H]2CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO/c8-5-3-1-2-4-6(5)7-4/h4-8H,1-3H2/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DJUYCYIFIMIGHN-HCWXCVPCSA-N