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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
82668
Molecular Scaffold
daVH@BAIfWBijyjjjIEdIU@@
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]1C2)[C@@H]3N2[C@H]1C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-5-2-1-7-3(2)6(9)4(5)7/h2-5,7-8H,1H2/t2-,3-,4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CHEPWKHJSDTJPL-NEEWWZBLSA-N