Geometry & MOs

Info

ID:

67190

PubChem CID:

46506032

Reduced:

ClFO2N3H16C21 (1)

Stoich.:

ABC2D3E16F21 (1)

Weight, g/mol:

456.01144

ΔHf, kcal/mol:

-43.74

Dipole, Da:

2.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.955302

Charge, e:

 1

Chem-info

IUPAC name:

2-(4-bromophenyl)-N-(4-chlorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide

Drug info:

PubChemData

Smile

C1C(=O)N(C(C2=CC=CC=[N+]21)C(=O)NC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F

DOS

IR

Vibrations