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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
133865
Molecular Scaffold
divH@FCIEDhRzfxZjjjrEbz@aDsL@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C1[C@@H]2O[CH]CN3[C@@]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-2-9-6-3-5-4-8(1)7(5)6/h2,5-7H,1,3-4H2/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZLZXTHBIUOJHRW-LYFYHCNISA-N