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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
68639
Molecular Scaffold
gGx@@eRzfuUP@
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@]1(C2)[C@H](C=O)N2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO2/c8-3-5-6(9)1-2-7(5)4-6/h3,5,7,9H,1-2,4H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GAGOLGOKHFSPQI-NTSWFWBYSA-N