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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
73425
Molecular Scaffold
davH@FAJYWJIjynjjjjhVHdtz@@
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@@H]3N4[C@H]1[C@@H]4[C@@H]3OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-6-1-9-3-2-4(6)7(2)5(3)6/h2-5,7-8H,1H2/t2-,3+,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MJMXBMBYWNKCHS-URLGYRAOSA-N