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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
37863
Molecular Scaffold
diND@ACdifWBijyajjjjZDdrDjSP@
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
N([C@@H]12)[C@@H]3[C@@H]4O[C@H]2[C@H]1O[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-1-3-4(1)9-6-2(7)5(6)8-3/h1-7H/t1-,2-,3-,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XEFRJDNIONMPAQ-ZSIQDKGESA-N