Geometry & MOs

Info

ID:	123515
PubChem CID:	50852251
Reduced:	OSN3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	397.182398
ΔH_f, kcal/mol:	4.11
Dipole, Da:	3.98
IP(EA), eV:	-8.55(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(=O)NC2CC3=CC=CC=C3SC4=CC=CC=C24

DOS

IR

Vibrations