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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37997
Molecular Scaffold
diN@@@ReYxRfknFjjjihbKIRZ`_paYv@
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]12)[C@@]3[C@@H]1[C@@H]2[C@H]1N[C@H]1[CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-2-5-8(9-5)7-4(1)6(3)7/h2-9H,1H2/t3-,4+,5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BAEZATRGDLPIRO-PSGKDBJXSA-N