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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
37365
Molecular Scaffold
divD@FBdiefa[nFjjjbaYN`p@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C1[C@@H]2OCO[C@H]1[C@@H]1N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-3-5-6(7-5)4(1)9-2-8-3/h3-7H,1-2H2/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LMQYXSZODOFFLY-GUCUJZIJSA-N