Geometry & MOs

Info

ID:	145039
PubChem CID:	53451640
Reduced:	BrSN3O3H11C16 (1)
Stoich.:	ABC3D3E11F16 (1)
Weight, g/mol:	498.189648
ΔH_f, kcal/mol:	17.01
Dipole, Da:	4.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.122391
Charge, e:	2

Chem-info

IUPAC name:

1-benzhydryl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1,4-diium

Drug info:

PubChemData

Smile

CC1=NC(=NN1)SC(=CC2=CC=C(O2)C3=CC=C(C=C3)Br)C(=O)[O-]

DOS

IR

Vibrations