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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
66574
Molecular Scaffold
dnV@@@RieJpbZfjjjbBQDeH@
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@@]1([C@H]2N(C3)[C@@H]4[C@@H]12)[C@@]34O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-5-1-7-3(5)2-4(7)6(2,5)9/h2-4,7-9H,1H2/t2-,3+,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGUCRGYFQBWTLU-URLGYRAOSA-N