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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
23391
Molecular Scaffold
daf@@@RYerfyjjiDVH@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
O/N=C1[C@@H]2CCC[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c9-8-7-5-2-1-3-6(7)4-5/h5-6,9H,1-4H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PGFPVXRCNOXORA-PHDIDXHHSA-N