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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
45136
Molecular Scaffold
diVH@JAIeV[nEijjcd@
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=C1C=CC[C@H](C2)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-7-3-1-2-6-4-8(6)5-7/h1,3,6H,2,4-5H2/t6-,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CIVPQKNVTJVNGO-XPJFZRNWSA-N