Geometry & MOs

Info

ID:	28322
PubChem CID:	827036
Reduced:	SN3C20H21 (1)
Stoich.:	AB3C20D21 (1)
Weight, g/mol:	335.145619
ΔH_f, kcal/mol:	85.8
Dipole, Da:	2.92
IP(EA), eV:	-8.68(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile

Drug info:

PubChemData

Smile

CN1CCN(CC1)[C@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N

DOS

IR

Vibrations