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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
83628
Molecular Scaffold
dafH@FAIeTj[fjjdJT`_pbXV@
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[C@@H]([C@@H]1[C@@]([CH]2)NC1)C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-5-1-4-3(2-7-4)6(5)9/h1,3-4,6-7,9H,2H2/t3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ASTKLQQYQNEZEV-KODRXGBYSA-N