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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
49117
Molecular Scaffold
dnFH@FAJYhfjjiHfPG|IfU`
Molecular Formula
C6H7NO2
Elemental Composition %
C: 37.5%
H: 43.75%
O: 12.5%
N: 6.25%
Weight
125.127
Programa de Cálculo
G16
SMILES
O=C[C@]1[C@]2NC[C@H]2OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c8-2-4-3-9-5-1-7-6(4)5/h2,4-7H,1,3H2/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KJTPIAQFAGUEKK-HSUXUTPPSA-N