Geometry & MOs

Info

ID:

166788

PubChem CID:

74734010

Reduced:

NOC7H8 (3)

Stoich.:

ABC7D8 (3)

Weight, g/mol:

364.189926

ΔHf, kcal/mol:

-22.07

Dipole, Da:

4.38

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.112724

Charge, e:

 2

Chem-info

IUPAC name:

1-[(4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C2CCCN2CC3=CC(=O)[NH+]4C=CC=CC4=N3

DOS

IR

Vibrations