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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
67116
Molecular Scaffold
davH@NAJY_JJbYnjjjhhaJdr@
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@@]12[C@@]34N[C@H]2[C@@H]3[C@H]1OC4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-3-2-4(6)9-1-5(2,6)7-3/h2-4,7-8H,1H2/t2-,3+,4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJRYAGCWBNLKBJ-AIECOIEWSA-N