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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
62870
Molecular Scaffold
dnfH@JAJUhPjIjjjbbHlaH@
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@H]2N[C@@H]1[C@H]1O[C@@H]12)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-6(8)4-2-3(9-2)5(6)7-4/h2-5,7-8H,1H3/t2-,3+,4-,5+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WAGLHSSDEQBAKV-DPJOLKNXSA-N