Geometry & MOs

Info

ID:	123517
PubChem CID:	50852253
Reduced:	SN2O2C22H24 (1)
Stoich.:	AB2C2D22E24 (1)
Weight, g/mol:	425.213698
ΔH_f, kcal/mol:	-24.24
Dipole, Da:	1.14
IP(EA), eV:	-8.62(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-[4-(3-methoxypropyl)piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CN(CCN1CCO)C(=O)/C=C/2\C3=CC=CC=C3CSC4=CC=CC=C42

DOS

IR

Vibrations