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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
44711
Molecular Scaffold
diVD@B@TfUj[fjiiBeH@
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(C1)[C@H](C2)N1CC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-4-1-5-6(9)3-7(5)2-4/h5,7H,1-3H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BAAQLYGRKPPCSJ-RXMQYKEDSA-N