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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
37136
Molecular Scaffold
diNH@NAJZUrlXnxZjjjbbYBWP@
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)N1[C@@]1(C3)[C@]23OCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-2-9-7-4-6(1,7)8-3-5(7)8/h5,8H,1-4H2/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SFKFHVZJGPAJNJ-LYFYHCNISA-N