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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
45484
Molecular Scaffold
divH@DAIf]Jb[aZjjkBUQd@
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=C1N([C@@H]2CC3)[C@H]2[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-6-3-4-1-2-5-7(4)8(5)6/h4-5,7H,1-3H2/t4-,5-,7-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XNFGRRUWSZQIRU-SWOGJVQHSA-N