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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
51214
Molecular Scaffold
dfF@@@RftqBJjjjrHbI@@
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=CO[C@@]12[C@H]3N[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-2-9-6-1-3-4(6)7-5(3)6/h2-5,7H,1H2/t3-,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OALBUXPAJOZPDX-MOOBDJKMSA-N