Geometry & MOs

Info

ID:	39062
PubChem CID:	8139252
Reduced:	SO2N5C15H21 (1)
Stoich.:	AB2C5D15E21 (1)
Weight, g/mol:	393.217818
ΔH_f, kcal/mol:	-17.53
Dipole, Da:	3.29
IP(EA), eV:	-9.26(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCNC(=O)[C@H](C)SC1=NN=C(N1CCOC)C2=CC=NC=C2

DOS

IR

Vibrations