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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
55983
Molecular Scaffold
gKQ@@dsbuP@
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](CC1)C1=O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c7-6(9)3-4-1-2-5(4)8/h4H,1-3H2,(H2,7,9)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PGTAPJLKVHUYSW-SCSAIBSYSA-N