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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
48072
Molecular Scaffold
gJx@@eRccUT@@
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=CC(C1(C2)CN2C1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-1-5(9)6-2-7(3-6)4-6/h1H,2-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KOYWHEZTNJQALI-UHFFFAOYSA-N