Geometry & MOs

Info

ID:	154859
PubChem CID:	56314402
Reduced:	FSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	448.183207
ΔH_f, kcal/mol:	-37.02
Dipole, Da:	6.11
IP(EA), eV:	-8.73(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

Drug info:

PubChemData

Smile

CN1C=CN=C1SCC2=CC=C(O2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations