Geometry & MOs

Info

ID:	145037
PubChem CID:	53451638
Reduced:	ClNSC23H23 (1)
Stoich.:	ABCD23E23 (1)
Weight, g/mol:	406.130419
ΔH_f, kcal/mol:	42.7
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785649
Charge, e:	2

Chem-info

IUPAC name:

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methylsulfanylethyl)piperazine-1,4-diium

Drug info:

PubChemData

Smile

CC(CC1=CC=CC=C1)[NH2+]C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24

DOS

IR

Vibrations