Geometry & MOs

Info

ID:	152656
PubChem CID:	56311683
Reduced:	NOC11H17 (2)
Stoich.:	ABC11D17 (2)
Weight, g/mol:	434.167557
ΔH_f, kcal/mol:	-106.34
Dipole, Da:	4.65
IP(EA), eV:	-8.68(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[3-(4-fluorophenyl)sulfonylpropyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CCCCC1NC(=O)CN2CCC(CC2)CC3=CC=C(C=C3)OC

DOS

IR

Vibrations