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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
30341
Molecular Scaffold
dafH@LAJYWJ[jfjP@
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](CO1)n2c1ccc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-6-5-9-7-3-2-4-8(6)7/h2-4,6H,5H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QZRRYVIVOWDKPE-ZCFIWIBFSA-N