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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
73770
Molecular Scaffold
dnDD@@iIebZfZZiLSP@
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
CC(C([C@@H]1O[C@@H]11)=O)=C1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-2-3(7)5-6(9-5)4(2)8/h5-6H,7H2,1H3/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SMDGRUDIWWHEIV-RITPCOANSA-N