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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
67392
Molecular Scaffold
daVD@JADfVRZfkfjjkLQJh@
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
C[C@]1([C@H](C2)O3)N2[C@H]1C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c1-6-3-2-7(6)4(6)5(8)9-3/h3-4,7H,2H2,1H3/t3-,4+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XYSBRHJVTBKSKP-ALEPSDHESA-N