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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
40045
Molecular Scaffold
divD@LCdi[{BinFfjjlREF`@
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@]11[C@@H]2N=CO[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-4-5(7-3-8-4)6(1)2-9-6/h3-5H,1-2H2/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UWYKUDFRUWPJLP-SRQIZXRXSA-N