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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
28589
Molecular Scaffold
dadD@@YJY{J[jYjhI@@
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
Nc1ccc([C@@H]2OC2)o1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-6-2-1-4(9-6)5-3-8-5/h1-2,5H,3,7H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FRTUMWWTNFHKCC-RXMQYKEDSA-N