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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
35074
Molecular Scaffold
dnd@@DjYrbhfjjjHIBJU@_p`Xf@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@H]([C@@H]2C3)[C@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8N/c9-3-5-1-4-2-6-7(4)8(5)6/h1,4-8H,2H2/t4-,5+,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PUFWECLUUIMLKZ-GWVFRZDISA-N