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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
91933
Molecular Scaffold
gGx@@eRsFuURBb@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
C[C@@]([C@@H](C1)N1C1)([C@@H]1O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12NO2/c1-6(9)4-2-7(4)3-5(6)8/h4-5,7-9H,2-3H2,1H3/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QQNOYTYWTIXPRG-HSUXUTPPSA-N