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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
48121
Molecular Scaffold
gKX@@eKcUH@
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(N1CC=CC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-6(9)7-3-1-2-4-7/h1-2,5H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CBNGTMIZZSPHBE-UHFFFAOYSA-N