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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
44598
Molecular Scaffold
divH@LAJYoJj[aijjhdQRdr@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
N=C1O[C@@H]2[C@@H]3[C@H]1CC[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-7-4-2-1-3-5(4)6(3)9-7/h3-6,8H,1-2H2/t3-,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XXVDAKNCJCGBQF-VANKVMQKSA-N