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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
35401
Molecular Scaffold
dnd@@DjYPlhfjjjHEDQE@@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
N#C[C@@H](C1)[C@H]2[C@@H]1[C@@H]1[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c9-3-4-1-6-5-2-7(5)8(4)6/h4-8H,1-2H2/t4-,5-,6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VYHXAQZNRZVQKR-YQXRAVKXSA-N