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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
72776
Molecular Scaffold
daVH@LAJ[UBifzfjjRdt@
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@]1(CO2)C2=N[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-2-9-5(6)7-4-1-3(4)6/h3-4,8H,1-2H2/t3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AXURGAINSCGFDD-KODRXGBYSA-N