Geometry & MOs

Info

ID:	344159
PubChem CID:	127267335
Reduced:	BrClO2N3H11C12 (1)
Stoich.:	ABC2D3E11F12 (1)
Weight, g/mol:	347.96987
ΔH_f, kcal/mol:	-8.44
Dipole, Da:	2.07
IP(EA), eV:	-9.93(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-3-chloropyridin-2-yl)-1-(1,4-thiazepan-4-yl)ethanone

Drug info:

PubChemData

Smile

CC1=CC(=NO1)CNC(=O)CC2=C(C=C(C=N2)Br)Cl

DOS

IR

Vibrations