Geometry & MOs

Info

ID:	446621
PubChem CID:	135276448
Reduced:	ON6C26H36 (1)
Stoich.:	AB6C26D36 (1)
Weight, g/mol:	474.237939
ΔH_f, kcal/mol:	18.74
Dipole, Da:	3.68
IP(EA), eV:	-8.66(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl] benzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C2CCN(CC2)C3CCOC3)NC4=CC(=NC(=N4)C)NC5CCC5)C=N

DOS

IR

Vibrations