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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
84319
Molecular Scaffold
dafH@JAIeff[ffjdrM@@
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]1N[C@H]11)C=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-3-1-2-4(9)6-5(3)7-6/h1-3,5-8H/t3-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KGNMKWGOQVFDOH-PQLUHFTBSA-N