Geometry & MOs

Info

ID:

133616

PubChem CID:

51563415

Reduced:

F2N3O5C16H24 (1)

Stoich.:

A2B3C5D16E24 (1)

Weight, g/mol:

395.244701

ΔHf, kcal/mol:

-279.37

Dipole, Da:

2.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.811994

Charge, e:

 1

Chem-info

IUPAC name:

4-tert-butyl-N-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]benzamide

Drug info:

PubChemData

Smile

C[NH+](CC1=CC(=C(C=C1)OC(F)F)OC)CC(=O)NC(=O)NCCOC

DOS

IR

Vibrations