Geometry & MOs

Info

ID:	170578
PubChem CID:	75256095
Reduced:	SN3O6C25H26 (1)
Stoich.:	AB3C6D25E26 (1)
Weight, g/mol:	470.09413
ΔH_f, kcal/mol:	-171.89
Dipole, Da:	7.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921573
Charge, e:	1

Chem-info

IUPAC name:

N-(2-chlorophenyl)-2-[3-[(4-ethoxyphenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1)CN2C(=O)C3C(=[N+](C2=O)CC(=O)NC4=CC(=CC(=C4)OC)OC)C=CS3

DOS

IR

Vibrations