Geometry & MOs

Info

ID:

165273

PubChem CID:

74524742

Reduced:

N4O5H21C26 (1)

Stoich.:

A4B5C21D26 (1)

Weight, g/mol:

493.100423

ΔHf, kcal/mol:

-18.5

Dipole, Da:

6.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.065438

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OC2=C(C(=O)[NH+]3C=CC=CC3=N2)C=C(C#N)C(=O)NC4=CC=CC=C4OC

DOS

IR

Vibrations