Geometry & MOs

Info

ID:

136053

PubChem CID:

51972084

Reduced:

SN2O3C20H23 (1)

Stoich.:

AB2C3D20E23 (1)

Weight, g/mol:

354.193

ΔHf, kcal/mol:

-65.55

Dipole, Da:

4.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762694

Charge, e:

 1

Chem-info

IUPAC name:

5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-N-pyridin-2-ylpentanamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)NCC3(CCCCC3)CC(=O)[O-]

DOS

IR

Vibrations