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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
79009
Molecular Scaffold
dav@@@RiiRlkFKjjjihEDRXj`@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
O[C@@H]([C@H]1[C@@H]23)[C@]22N1[C@@H]3C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-6-5-4-3-1-2-7(4,6)8(3)5/h1-6,8-9H/t3-,4+,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SBJNQCJHNWAKMH-UOYQFSTFSA-N