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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
41040
Molecular Scaffold
din@@@RigXSBqb[ajjjjfBPdfHhr@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C(C1)C[C@]23N4[C@@H]3[C@H]3[C@]12[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-7-4-5(7)9-6(4)8(7,9)3-1/h4-6,9H,1-3H2/t4-,5-,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KAVKJNPCWOFKGT-QYYLWSOASA-N