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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
41225
Molecular Scaffold
diVD@J@TiVjxZjjiLaHG|EFYaYv@
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[CH][C@]2N[C@@]1[CH]OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-5-2-9-4-6(7-5)3-8-1/h1,4-7H,2-3H2/t5-,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IDUCMXJXAZZINI-IZLXSQMJSA-N