Geometry & MOs

Info

ID:	174201
PubChem CID:	75739490
Reduced:	BrION2C19H21 (1)
Stoich.:	ABCD2E19F21 (1)
Weight, g/mol:	420.210959
ΔH_f, kcal/mol:	22.17
Dipole, Da:	13.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837160
Charge, e:	1

Chem-info

IUPAC name:

2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-(2-phenyl-2-pyrrolidin-1-ium-1-ylethyl)acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)C(CNC(=O)C2=C(C=CC(=C2)Br)I)C3=CC=CC=C3

DOS

IR

Vibrations