Geometry & MOs

Info

ID:	446566
PubChem CID:	135276051
Reduced:	ClON4H9C11 (1)
Stoich.:	ABC4D9E11 (1)
Weight, g/mol:	400.204531
ΔH_f, kcal/mol:	54.75
Dipole, Da:	8.77
IP(EA), eV:	-9.17(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-N-[4-[(1-methyl-7-methylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide

Drug info:

PubChemData

Smile

CC1=NN=C2N1C3=C(C(=CC=C3)OC)N=C2Cl

DOS

IR

Vibrations