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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
71749
Molecular Scaffold
dav@@@RiUaBZfkjjjjhEDQDj`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O[C@@]1(C2)[C@@H]3[C@@H]4N2[C@@H]4[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-7-2-8-5-3(7)1-4(7)6(5)8/h3-6,8-9H,1-2H2/t3-,4-,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NKPUDFXCONKVSL-ZVPSTABDSA-N