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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
55824
Molecular Scaffold
gJq@@eLmcUThl`@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
NC(C[C@@H]1[C@@H]2OC[C@H]12)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c7-5(8)1-3-4-2-9-6(3)4/h3-4,6H,1-2H2,(H2,7,8)/t3-,4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SKZGSTSSPDJIHK-RVJQKOHUSA-N