Geometry & MOs

Info

ID:	123514
PubChem CID:	50852150
Reduced:	ClOSN3C26H26 (1)
Stoich.:	ABCD3E26F26 (1)
Weight, g/mol:	367.171834
ΔH_f, kcal/mol:	22.82
Dipole, Da:	4.42
IP(EA), eV:	-8.38(-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-methylpiperazin-1-yl)acetamide

Drug info:

PubChemData

Smile

C1CN(CCN1CC(=O)NC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5=CC=CC=C5

DOS

IR

Vibrations