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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
116689
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CO/C=N/[C@]1(C2)[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-9-5-8-7-3-2-6(7)4-7/h5-6H,2-4H2,1H3/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GRYCVEJKGSWTJQ-NKWVEPMBSA-N