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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
90641
Molecular Scaffold
gJq@@eLmcUTiM@@
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]12)O[C@@H]2[C@@]1(C)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-4-5-6(9-4)7(5,2)3-8/h4-6H,1-2H3/t4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KIHOYPWJVGXTLA-GBNDHIKLSA-N