Geometry & MOs

Info

ID:

173667

PubChem CID:

75667930

Reduced:

ClN3O5H19C20 (1)

Stoich.:

AB3C5D19E20 (1)

Weight, g/mol:

402.085673

ΔHf, kcal/mol:

-105.0

Dipole, Da:

2.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.090133

Charge, e:

 1

Chem-info

IUPAC name:

2-(1,3-benzodioxol-5-yloxy)-N-(7-chloro-2-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)[NH+]2C=C(C=CC2=N1)Cl)NC(=O)COC3=C(C=C(C=C3)C(=O)C)OC

DOS

IR

Vibrations