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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
39005
Molecular Scaffold
div@@@RighfxZjjjHEDJT`_pQYVM`x
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@]1[CH]C2)N3[C@H]1[C@]2[CH]C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-7-5-9-4-3-6(1)8(7)9/h2-3,6-9H,1,4-5H2/t6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UTMSKGXPCRWFKK-RNJXMRFFSA-N