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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
47014
Molecular Scaffold
diVD@LCdigVfxZZjiJSPG|HVM`
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=C1OC[C@H]2OC[C@@]2[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c7-6-1-4-2-8-5(4)3-9-6/h1,4-5,7H,2-3H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BENTXTBFVZLZBP-WHFBIAKZSA-N