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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
54987
Molecular Scaffold
gGq@@eOKFuUP@
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@@H](C1)C11COC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c7-5(8)4-1-6(4)2-9-3-6/h4H,1-3H2,(H2,7,8)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OGTNOMQIPMRYDX-SCSAIBSYSA-N