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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37579
Molecular Scaffold
din@@@rRJIEJpbzfxZjjjkhRKHRjLn`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1[C@@H]([C@@H]23)[C@@H]3N3[C@@H]2[C@@H]2[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-4-6(2)9-7-3(1)5(7)8(4)9/h2-9H,1H2/t2-,3-,4-,5+,6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CZZXUSCNKMBDHG-KVCYNOHXSA-N