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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
70132
Molecular Scaffold
dafH@BAIfj[fjjTRU@@
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@@]12N[C@H]2C=CCC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-7-5(8-7)3-2-4-6(7)9/h2-3,5,8H,4H2,1H3/t5-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FZMLGIDLACYYPA-VDTYLAMSSA-N