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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
37639
Molecular Scaffold
diND@NCDieZfkfGajjjjZDTjLn`h@
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
C1O[C@@H]2O[C@@H]3[C@H]1N1[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c1-2-5-3-4(7(2)3)6(8-1)9-5/h2-7H,1H2/t2-,3+,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OCZIPNDSOQUWEH-DSOBHZJASA-N