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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
47039
Molecular Scaffold
diVH@DAIeUinEjjjRdt@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
O=C1NC[C@H](CC2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c9-7-3-5-1-2-6(5)4-8-7/h5-6H,1-4H2,(H,8,9)/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LWNXJQPKSKLLSI-NTSWFWBYSA-N