Geometry & MOs

Info

ID:

166861

PubChem CID:

74745030

Reduced:

S2N4O4C23H31 (1)

Stoich.:

A2B4C4D23E31 (1)

Weight, g/mol:

527.158686

ΔHf, kcal/mol:

-90.37

Dipole, Da:

4.38

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.131309

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=C(C2=O)C=C3C(=O)N(C(=S)S3)CCCOC)NCCCOC(C)C

DOS

IR

Vibrations