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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
40472
Molecular Scaffold
diNH@FAJZ~SDHfxZjjjbaILQP@
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(C1)C1[C@@]12O[C@H]3[C@@H]1N[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-3(1)7-5-4(9-7)6(7)8-5/h3-6,8H,1-2H2/t4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ILMDXILMPVHOKQ-GBNDHIKLSA-N