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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
42668
Molecular Scaffold
divD@B@TfYln[fEjjjbQXfgP@
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@H]12)[C@@H]3N[C@H]2[C@H]1OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-2-1-9-6-3(5)4(6)7-2/h2-4,6-7H,1H2/t2-,3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DNRYMUUCYSTMNB-HCRRSRSNSA-N