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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
46674
Molecular Scaffold
divH@DAIekJfGaZjjkLePX@
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=C1NC[C@@H]2[C@]11C[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-6-7-1-4(2-7)5(7)3-8-6/h4-5H,1-3H2,(H,8,9)/t4?,5-,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LBXXFKOWHPSCGF-KPPVHYKDSA-N