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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
85240
Molecular Scaffold
dnFD@LAdigJjZfjhj@@
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[C@H]([C@@H]1O[C@]11C)OC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-3-4-6(2,9-4)5(7)8-3/h3-4,7H,1-2H3/t3-,4+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CTAXZRFDVCRULN-IWGUZYHVSA-N