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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
44805
Molecular Scaffold
divD@N@lbbdlrbkaZjjkDUQd@
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=C1[C@]2([C@@H]3NC3)O[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-4-1-5-6(4,9-5)3-2-7-3/h3,5,7H,1-2H2/t3-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTQCVYCWPBZSJA-PUFIMZNGSA-N