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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
119596
Molecular Scaffold
gGx@@eRsFuULB@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
COC[C@]1(C2)N2CC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c1-9-6-7-3-2-4-8(7)5-7/h2-3,8H,4-6H2,1H3/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OBCMRVOTUNXXSF-ZETCQYMHSA-N