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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
80082
Molecular Scaffold
dafH@DAIeffkfjfdqU@@
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@@H]([C@H]1C=CN2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-4-5-2-3-8-7(9)6(4)5/h2-6H,1H3,(H,8,9)/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LQRPHULZYQYNIF-PBXRRBTRSA-N