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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
108539
Molecular Scaffold
dnfH@FAJYhjIjjjlaXb`@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
CO[C@]12[C@H]3N[C@@H]1[C@H]3OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-8-6-2-9-3-4(6)7-5(3)6/h3-5,7H,2H2,1H3/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LUHKDICRBUEHCB-BXKVDMCESA-N