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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
106457
Molecular Scaffold
gJx@@eRccUT@@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
OC[C@]1(C2)[C@H](C=O)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c8-1-5-6(4-9)2-7(5)3-6/h1,5,9H,2-4H2/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QKVGLBNKKDKAGG-YFKPBYRVSA-N