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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
89787
Molecular Scaffold
gGx@@eOKFuUP@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CN(CC12CC2)[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-8-5-7(2-3-7)6(8)4-9/h4,6H,2-3,5H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WLWIKDKNSMRUBJ-ZCFIWIBFSA-N