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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
34712
Molecular Scaffold
dnd@@DiYpbZfZjjIEdIM@@
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]2C=C[C@@H]3[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c9-3-6-4-1-2-5-7(4)8(5)6/h1-2,4-8H/t4-,5-,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PGPHUZMVBLZAAT-TXXZRHAASA-N