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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
74600
Molecular Scaffold
dav@@@RifrlxfkjjjfXEDQYJWP@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
CC1=C[C@@H]2N3[C@H]1[C@H]1[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-2-4-5-6-7(3)9(4)8(5)6/h2,4-9H,1H3/t4-,5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ICFXCPXNMOUVDU-ZXVYDBTHSA-N