Geometry & MOs

Info

ID:

166786

PubChem CID:

74733802

Reduced:

FN2O5C27H30 (1)

Stoich.:

AB2C5D27E30 (1)

Weight, g/mol:

457.020241

ΔHf, kcal/mol:

-151.21

Dipole, Da:

7.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791216

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)C2=CC3=C(O2)C(=CC=C3)OC)C4=CC=C(C=C4)F

DOS

IR

Vibrations