Geometry & MOs

Info

ID:	153425
PubChem CID:	56312618
Reduced:	FSN3O3C23H28 (1)
Stoich.:	ABC3D3E23F28 (1)
Weight, g/mol:	394.166826
ΔH_f, kcal/mol:	-117.78
Dipole, Da:	5.82
IP(EA), eV:	-8.54(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

Drug info:

PubChemData

Smile

C1CC(N(C1)S(=O)(=O)C2=CC=CC=C2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations