Geometry & MOs

Info

ID:	175511
PubChem CID:	75912336
Reduced:	BrN3O4C20H23 (1)
Stoich.:	AB3C4D20E23 (1)
Weight, g/mol:	461.07726
ΔH_f, kcal/mol:	-35.14
Dipole, Da:	10.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763224
Charge, e:	0

Chem-info

IUPAC name:

N-(3-bromophenyl)-2-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylacetamide

Drug info:

PubChemData

Smile

C1CC(OC1)C[NH+](CC2=CC=CC=C2)CC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Br

DOS

IR

Vibrations