Geometry & MOs

Info

ID:	154564
PubChem CID:	56314028
Reduced:	BrFON2C23H30 (1)
Stoich.:	ABCD2E23F30 (1)
Weight, g/mol:	430.152656
ΔH_f, kcal/mol:	-94.63
Dipole, Da:	5.92
IP(EA), eV:	-8.85(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C23CC4CC(C2)CC(C4)(C3)Br)CC5=CC=CC=C5F

DOS

IR

Vibrations