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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
39865
Molecular Scaffold
diND@AAdieeBrjEnjjjjjHdrDjP@
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]2O[C@@H]3[C@H]1N[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-6(8-1)4-3-2(7-4)5(6)9-3/h2-5,7H,1H2/t2-,3-,4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XACIHFPECIFMGP-QZABAPFNSA-N