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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
42686
Molecular Scaffold
divH@FCHhhhRZnxVjjjIIbY]@@
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=C1[C@H]2CN(C3)[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-7-5-1-4-2-8(3-5)6(4)7/h4-6,8H,1-3H2/t4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FKHZULZLYIDWPI-KVQBGUIXSA-N