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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
82152
Molecular Scaffold
gJx@@eSLcUT`h`@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@H](CC=O)N2[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO2/c8-2-1-4-6(9)5-3-7(4)5/h2,4-7,9H,1,3H2/t4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZNKBTDPNOWIGQO-JKUQZMGJSA-N