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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
93151
Molecular Scaffold
daFH@DAIeUnZjd@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
C[C@@H](CC=CCN1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-6-4-2-3-5-8-7(6)9/h2-3,6H,4-5H2,1H3,(H,8,9)/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BMNZFJVEFCVJGL-LURJTMIESA-N