Geometry & MOs

Info

ID:	133298
PubChem CID:	51505376
Reduced:	SN3O3C27H29 (1)
Stoich.:	AB3C3D27E29 (1)
Weight, g/mol:	365.153503
ΔH_f, kcal/mol:	-65.94
Dipole, Da:	3.08
IP(EA), eV:	-8.52(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[2-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)ethyl]benzoate

Drug info:

PubChemData

Smile

CC(=C)CN1C2=CC=CC=C2[C@@]3(C1=O)[C@@H]4[C@@H]([C@@H](N3)CCSC)C(=O)N(C4=O)CC5=CC=CC=C5

DOS

IR

Vibrations