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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
73966
Molecular Scaffold
dav@@@rRJHifDSMuUUULDbHlaQdC~D[Np
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@](C1)[C@@]2[C@H]3[C@@H]1N1[C@@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-3-2-4-6-5(3)7-8(6)9(4)7/h3-9H,2H2,1H3/t3-,4-,5+,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CCTDWPVRMLJYDH-YAQXLYFDSA-N