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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37695
Molecular Scaffold
diN@@@rRJQEBpl[ajjjihEBRXb`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C([C@H]1[C@@H]23)[C@@]22N1[C@@H]3C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-5-7-6-4-8(7,3-1)9(5)6/h1-2,5-7,9H,3-4H2/t5-,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MLLKOXBLYPFWBC-DKXJUACHSA-N