Geometry & MOs

Info

ID:

166377

PubChem CID:

74679892

Reduced:

S2N4O4H21C23 (1)

Stoich.:

A2B4C4D21E23 (1)

Weight, g/mol:

509.131723

ΔHf, kcal/mol:

-19.94

Dipole, Da:

7.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.045344

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCNC1=C(C(=O)[NH+]2C=CC=C(C2=N1)C)C=C3C(=O)N(C(=S)S3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations