Geometry & MOs

Info

ID:	152574
PubChem CID:	56311540
Reduced:	BrFSN2C17H20 (1)
Stoich.:	ABCD2E17F20 (1)
Weight, g/mol:	444.0961
ΔH_f, kcal/mol:	17.07
Dipole, Da:	2.7
IP(EA), eV:	-8.75(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromophenyl)-5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

C1CN(CCN(C1)CC2=CC=C(S2)Br)CC3=CC=CC=C3F

DOS

IR

Vibrations