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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
63539
Molecular Scaffold
dnfH@JAJ[hPfijjjlbXf`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC1(C)O[C@@]11[C@@H]2N[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-6(2)7(9-6)3-4-5(7)8-4/h4-5,8H,3H2,1-2H3/t4-,5-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKRAQDZRDKVQNP-WYDQCIBASA-N