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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37621
Molecular Scaffold
diNH@AAJYeIjzaXZjfjfbHbUIhL@
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
C1=C[C@@H]2O[C@@H]3[C@H]1N1[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-2-4-5-6-7(9-4)3(1)8(5)6/h1-8H/t3-,4-,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZDAVGEKZXAHTKT-YPPKRKOXSA-N