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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
37592
Molecular Scaffold
diNH@NAJYeqjzaxZjjjfaHlUSdL@
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]12)[C@@H]3O[C@@H]4[C@H]2N1[C@H]3C4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-3-5-2-4-7(8(3)4)6(1)9-5/h3-8H,1-2H2/t3-,4+,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ROHLWNDNPSOLAA-JAIWFUSLSA-N