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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
45166
Molecular Scaffold
divH@DAIefijyaZjjhlaJdt@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O=C1N[C@@H]2C[C@@H]3[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-7-6-4-1-3(8-7)2-5(4)6/h3-6H,1-2H2,(H,8,9)/t3-,4+,5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KAGQSDULJQQLGF-FBXFSONDSA-N