Geometry & MOs

Info

ID:

165434

PubChem CID:

74548503

Reduced:

SO4N6C24H31 (1)

Stoich.:

AB4C6D24E31 (1)

Weight, g/mol:

507.082456

ΔHf, kcal/mol:

-25.89

Dipole, Da:

3.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.806381

Charge, e:

 1

Chem-info

IUPAC name:

3-(3-chloro-4-fluorophenyl)-2-[(7-chloro-4-oxo-2,3,5,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]quinazolin-4-one

Drug info:

PubChemData

Smile

C1COC2CC3C(CC(C(=O)N3)C[NH+](CC4=CC=CS4)CC5=NN=NN5CC6=CC=CO6)CC2O1

DOS

IR

Vibrations