Geometry & MOs

Info

ID:	173841
PubChem CID:	75690387
Reduced:	SN2O2C17H26 (1)
Stoich.:	AB2C2D17E26 (1)
Weight, g/mol:	311.159338
ΔH_f, kcal/mol:	-70.18
Dipole, Da:	3.28
IP(EA), eV:	-8.65(0.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-methylsulfanylpropan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)N1CCCN(CC1)CC2=CC=C(C=C2)OC)SC

DOS

IR

Vibrations