Geometry & MOs

Info

ID:	165004
PubChem CID:	74482434
Reduced:	O5N6C12H17 (1)
Stoich.:	A5B6C12D17 (1)
Weight, g/mol:	482.084438
ΔH_f, kcal/mol:	-71.72
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791910
Charge, e:	1

Chem-info

IUPAC name:

3-[5-[[2-(3,5-dimethylphenoxy)-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C2=NC(=NC(=C2[N+](=O)[O-])N)NCC(=O)[O-]

DOS

IR

Vibrations