Geometry & MOs

Info

ID:	170817
PubChem CID:	75283762
Reduced:	N3O3C20H22 (1)
Stoich.:	A3B3C20D22 (1)
Weight, g/mol:	348.101802
ΔH_f, kcal/mol:	-85.99
Dipole, Da:	2.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.054778
Charge, e:	1

Chem-info

IUPAC name:

2-(2,4-dioxo-3-propyl-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(furan-2-ylmethyl)acetamide

Drug info:

PubChemData

Smile

CCCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC(=O)NC3=CC=CC=C3C

DOS

IR

Vibrations