Geometry & MOs

Info

ID:

166628

PubChem CID:

74718334

Reduced:

NO7C24H28 (1)

Stoich.:

AB7C24D28 (1)

Weight, g/mol:

465.141893

ΔHf, kcal/mol:

-183.36

Dipole, Da:

12.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.815605

Charge, e:

 1

Chem-info

IUPAC name:

5-[[2-(2-methylpropylamino)-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C2=C1C(=O)C(=CC3=C(C(=C(C=C3)OC)OC)OC)O2)C[NH+]4CCOCC4)O

DOS

IR

Vibrations