Geometry & MOs

Info

ID:	142536
PubChem CID:	53052122
Reduced:	OSF3N4H19C20 (1)
Stoich.:	ABC3D4E19F20 (1)
Weight, g/mol:	459.151824
ΔH_f, kcal/mol:	-111.97
Dipole, Da:	3.04
IP(EA), eV:	-9.16(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)NCC2=CC=CS2)C3=NC4=CC=CC=C4N=C3C(F)(F)F

DOS

IR

Vibrations