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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
67615
Molecular Scaffold
davH@NAJYgJIbzfjjjihRSDTjL`@
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@]12[C@H]3N[C@@H]4[C@H]3O[C@H]1[C@@H]24
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-1-2-3(4(6)7-2)9-5(1)6/h1-5,7-8H/t1-,2+,3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UQSNUXRJXDCCIS-SCCKRLBHSA-N