Geometry & MOs

Info

ID:	39059
PubChem CID:	8139094
Reduced:	NO5C20H23 (1)
Stoich.:	AB5C20D23 (1)
Weight, g/mol:	413.189889
ΔH_f, kcal/mol:	-166.15
Dipole, Da:	8.9
IP(EA), eV:	-8.86(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

Drug info:

PubChemData

Smile

CCNC(=O)[C@H](C)OC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC

DOS

IR

Vibrations