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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
82221
Molecular Scaffold
daVH@FAJYYBifzjjjrDbq@@
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(C2)[C@H]2[C@H]2O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-4-6-2-7(9-6)5-3-8(4)5/h4-7H,2-3H2,1H3/t4-,5-,6+,7+,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QJQLMDRJEBUGSC-QKVVPUOZSA-N