Geometry & MOs

Info

ID:	123518
PubChem CID:	50852254
Reduced:	SO2N3C24H31 (1)
Stoich.:	AB2C3D24E31 (1)
Weight, g/mol:	429.187484
ΔH_f, kcal/mol:	-41.9
Dipole, Da:	3.57
IP(EA), eV:	-8.53(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCCCN1CCN(CC1)CC(=O)NC2CC3=CC=CC=C3SC4=CC=CC=C24

DOS

IR

Vibrations