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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
34190
Molecular Scaffold
dnd@@DiYpbZfZjjqIbJ@@
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@@]1(C2)[C@@H]3C=C[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c9-4-8-3-5-1-2-6(8)7(5)8/h1-2,5-7H,3H2/t5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XMZDESQXRZGBOV-CWKFCGSDSA-N