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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
38607
Molecular Scaffold
diNH@NAJYfKbFfkjjjjfbILaJer@
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]2O[C@H]2[C@H]3N1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-4-7-5(1)8(4)3-2-6(3)9-7/h3-8H,1-2H2/t3-,4-,5+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KDHXBNCNPQSEBS-TYDWOXHJSA-N