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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
48770
Molecular Scaffold
dnFH@BAIeRjfZjjB`@
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[C@@](C1)(C2)N1CC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-4-6-1-5(9)2-7(6)3-6/h4,7H,1-3H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MFTYCQMIAOSGGK-LURJTMIESA-N