Geometry & MOs

Info

ID:	31868
PubChem CID:	3721701
Reduced:	BrSO4N8H17C23 (1)
Stoich.:	ABC4D8E17F23 (1)
Weight, g/mol:	417.128883
ΔH_f, kcal/mol:	78.75
Dipole, Da:	3.56
IP(EA), eV:	-9.2(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(2,6-difluorobenzoyl)-3-methyl-2-oxo-3H-quinoxalin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)N)OC2=NC(=NC(=N2)NC(=S)NC3=CC(=CC=C3)[N+](=O)[O-])NC4=CC=C(C=C4)Br

DOS

IR

Vibrations