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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
70956
Molecular Scaffold
daVH@LAJYmBkfzfjj`d@
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
N=C1O[C@](C2)(C3)[C@@H]1[C@@]23O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-4-3-5(8)1-6(3,2-5)9-4/h3,7-8H,1-2H2/t3-,5?,6?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LTZDSUUWCADAQZ-GBLJGUNLSA-N