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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
28082
Molecular Scaffold
gKX@@eKcRp@
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
Oc1cc(CC=O)c[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-2-1-5-3-6(9)7-4-5/h2-4,7,9H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZBJTVFGNYNLIGG-UHFFFAOYSA-N