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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
36995
Molecular Scaffold
din@@@RieTKJhVyajjjjaAQDVPiRZB`_qGIjN`
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
[C]1[C@H]2N3[C@H]4[C@H]5[C@@H]3[C@@H]1[C@H]5[C@H]24
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8N/c1-2-4-5-3(1)9-7(2)6(4)8(5)9/h2-9H/t2-,3-,4-,5+,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGJSNINLSLHKAP-BXAXMWITSA-N