Geometry & MOs

Info

ID:	446847
PubChem CID:	135278179
Reduced:	BrNSO3H28C32 (1)
Stoich.:	ABCD3E28F32 (1)
Weight, g/mol:	609.219652
ΔH_f, kcal/mol:	-2.99
Dipole, Da:	5.7
IP(EA), eV:	-8.43(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[2-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]azetidin-3-yl]oxyethoxy]acetate

Drug info:

PubChemData

Smile

C1CNCCC1OC2=CC=C(C=C2)OC3=C(SC4=C3C=CC(=C4)OCC5=CC=CC=C5)C6=CC=C(C=C6)Br

DOS

IR

Vibrations