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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
66812
Molecular Scaffold
daN@@@RiVaBhnifzjjjk`TQEbJTn`@
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@]12[C@H]([C@H]34)[C@@H]5[C@H]4N3[C@H]1[C@H]25
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-7-2-1-3(7)6(7)8-4(1)5(2)8/h1-6,8-9H/t1-,2+,3-,4-,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJBJPZQYLJMEQN-PGOMGUFISA-N