Geometry & MOs

Info

ID:

222737

PubChem CID:

85332219

Reduced:

ClO3N7C24H29 (1)

Stoich.:

AB3C7D24E29 (1)

Weight, g/mol:

500.163101

ΔHf, kcal/mol:

-2.05

Dipole, Da:

4.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.071354

Charge, e:

 1

Chem-info

IUPAC name:

N-(2-fluoroethyl)-2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]-4aH-thieno[2,3-d]pyrimidin-1-ium-5-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CC3=CC=CC=C3N2.[Cl-]

DOS

IR

Vibrations