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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41291
Molecular Scaffold
diNH@AAJZySBzaXZjjjbbXbPp@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C([C@@H]1N(C2)C3)[C@]33[C@]12OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-5-7-3-8(5)2-6(1,7)4-9-7/h5,8H,1-4H2/t5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XKNYQQOZQWRIHZ-DSYKOEDSSA-N