Geometry & MOs

Info

ID:	175049
PubChem CID:	75849946
Reduced:	N3O3C17H27 (1)
Stoich.:	A3B3C17D27 (1)
Weight, g/mol:	321.187484
ΔH_f, kcal/mol:	-102.18
Dipole, Da:	4.06
IP(EA), eV:	-8.78(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-butylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCOCCOC(C)C(=O)N1CCN(CC1)CC2=CC=CC=N2

DOS

IR

Vibrations