Geometry & MOs

Info

ID:	145035
PubChem CID:	53451601
Reduced:	BrNF4O4H9C12 (1)
Stoich.:	ABC4D4E9F12 (1)
Weight, g/mol:	450.189648
ΔH_f, kcal/mol:	-309.22
Dipole, Da:	6.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.076674
Charge, e:	2

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)NC(=O)C(C(F)(F)F)(OC)F)C(=O)[O-])Br

DOS

IR

Vibrations