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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
66504
Molecular Scaffold
dav@@@RigSLJf[jjjjhIDQEF`OxRl[@
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@@]12N3[C@H]([CH]4)[C@@H]1C[C@@]4[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-5-2-4-3-6(5)9(8)7(4)8/h3-7,9H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QNWORJMXHCEWJM-JAJWTYFOSA-N