Geometry & MOs

Info

ID:	121688
PubChem CID:	50777463
Reduced:	N2S2O5C15H18 (1)
Stoich.:	A2B2C5D15E18 (1)
Weight, g/mol:	451.139962
ΔH_f, kcal/mol:	-131.07
Dipole, Da:	2.97
IP(EA), eV:	-9.37(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

azepan-1-yl-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=CC=CO1)S(=O)(=O)C2=CC(=CS2)C(=O)N3CCOCC3

DOS

IR

Vibrations