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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
70950
Molecular Scaffold
daVH@DAIe[BijyjjjcD@
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[C@](C1)(C[C@@]11N2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-6-2-7(3-6)4(6)5(9)8-7/h4H,2-3H2,1H3,(H,8,9)/t4-,6?,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLTDZSFKVLMRAU-SIZQZZMJSA-N