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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
91879
Molecular Scaffold
dafD@LAdigjynijjPet@
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[C@H]1O[C@@H]11)OC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-3-2-4-5(9-4)6(7)8-3/h3-5,7H,2H2,1H3/t3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OIMSFCXRCNAMNK-VPENINKCSA-N