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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
87787
Molecular Scaffold
daVH@FAJ[zDJfzjjjRIT@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@H]1N[C@]1(C1)C[C@]11OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-5-7(8-5)2-6(3-7)4-9-6/h5,8H,2-4H2,1H3/t5-,6?,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATHCKDJPTDGMAT-VTSJMVTISA-N