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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
67810
Molecular Scaffold
dnf@@@RfUBJjZjfkHRJd@
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@@]1([C@@H](C=C2)N[C@@H]11)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-2-1-3-6(5,9)4(5)7-3/h1-4,7-9H/t3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
COKXNLMXDQYUKW-ARQDHWQXSA-N