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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
48552
Molecular Scaffold
dnfH@FAJYHjijjjlaYJP@
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
O=C[C@@]12[C@@H]3N[C@H]2[C@H]1OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-2-6-3-1-9-5(6)4(6)7-3/h2-5,7H,1H2/t3-,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PPPLBOHLBWJPAX-VANKVMQKSA-N