Geometry & MOs

Info

ID:	170579
PubChem CID:	75256152
Reduced:	ClSN3O4H21C23 (1)
Stoich.:	ABC3D4E21F23 (1)
Weight, g/mol:	470.09413
ΔH_f, kcal/mol:	-100.08
Dipole, Da:	1.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918499
Charge, e:	1

Chem-info

IUPAC name:

N-(3-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=C(C=C1)CN2C(=O)C3C(=[N+](C2=O)CC(=O)NC4=CC=CC=C4Cl)C=CS3

DOS

IR

Vibrations