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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
38482
Molecular Scaffold
diNH@AAJZwSLinxZjjjbbXfgH@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C1[C@]23OC[C@@]12[C@@H]1N[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-4-5(8-4)6-2-7(1,6)9-3-6/h4-5,8H,1-3H2/t4-,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QSMPKAUOKXDINL-BWBBJGPYSA-N