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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
79007
Molecular Scaffold
dav@@@RfmPdjn[jjZjjDdIUNP@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
CN1[C@]23C=C[C@@H]4[C@H]2[C@H]1[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-9-7-5-4-2-3-8(5,9)6(4)7/h2-7H,1H3/t4-,5-,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLKIVIBORPMFIH-UIAUGNHASA-N