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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
70827
Molecular Scaffold
dfF@@@RftqBJjjj@@
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@]1([C@]2(C3)O)N[C@@H]2[C@]13O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-4-5(8)2-6(4,9)3(5)7-4/h3,7-9H,2H2,1H3/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DHPOTDCFAJYVMC-GUCUJZIJSA-N