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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
108410
Molecular Scaffold
gJq@@eLmcUUH`bG@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C[NH2][C@]1([C@H]2OC1)[C@@]2C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO2/c1-7-6-3-9-5(6)4(6)2-8/h2,4-5H,3,7H2,1H3/t4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MFWDQQCOALLFFC-PBXRRBTRSA-N