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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
36272
Molecular Scaffold
dfD@@DjVLPbjjjbBQDaH@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
N#CC[C@H]1[C@@H]2[C@H]1[C@H]1[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c9-2-1-4-7-5-3-6(5)8(4)7/h4-8H,1,3H2/t4-,5-,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NIBALPUWVGGRIT-UIAUGNHASA-N