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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
41457
Molecular Scaffold
diND@F@TieoJJb[ajjjjJIdIT`@
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@]23[C@@]11N[C@@H]2[C@H]1OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-5-4-3(7-5)6(5,9-1)2-8-4/h3-4,7H,1-2H2/t3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XUTSUMQUOUNINQ-ARQDHWQXSA-N