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January 28, 2026
C6H11NO
Datos Químicos de C6H11NO
ID
11108
Molecular Scaffold
gKY@LDidZZ@@
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
CC[C@@H](C1)O/C1=NC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO/c1-3-5-4-6(7-2)8-5/h5H,3-4H2,1-2H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JUCRLVOPGFMWDA-RXMQYKEDSA-N