Geometry & MOs

Info

ID:

166379

PubChem CID:

74679984

Reduced:

O4N5C23H28 (1)

Stoich.:

A4B5C23D28 (1)

Weight, g/mol:

497.131723

ΔHf, kcal/mol:

-84.91

Dipole, Da:

4.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.120911

Charge, e:

 1

Chem-info

IUPAC name:

5-[[2-(3-hydroxypropylamino)-9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CCNC(=O)C(=CC1=C(N=C2C(=CC=C[NH+]2C1=O)C)N3CCC(CC3)C(=O)OCC)C#N

DOS

IR

Vibrations