Geometry & MOs

Info

ID:	133916
PubChem CID:	51613656
Reduced:	S2N5O5C20H21 (1)
Stoich.:	A2B5C5D20E21 (1)
Weight, g/mol:	389.0977
ΔH_f, kcal/mol:	-109.01
Dipole, Da:	6.2
IP(EA), eV:	-9.2(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(4-benzylpiperazin-4-ium-1-yl)-N-(5-bromopyridin-2-yl)acetamide

Drug info:

PubChemData

Smile

C1CN(CCN1C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)S(=O)(=O)C4=CC=CC5=NSN=C54

DOS

IR

Vibrations