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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
119855
Molecular Scaffold
gGx@@eRsFuUJDd@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
OCCC1=CCN2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12NO/c9-4-2-6-1-3-8-5-7(6)8/h1,7-9H,2-5H2/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PXFDYFIHWRGHSM-ZETCQYMHSA-N