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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
36998
Molecular Scaffold
din@@@RieTpnijEajjjjaBQDVPiRZB`_paYv@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
[CH]([C@@H]12)[C@@]3[C@@H]4N1[C@H]2[C@@H]1[C@H]3[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-4-5-6(4)8-3(1)9(8)7(2)5/h1-9H/t2-,3+,4-,5+,6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VKJNNZKXFPNCTA-SBWLTRAHSA-N