Geometry & MOs

Info

ID:	192568
PubChem CID:	78286798
Reduced:	SN3O3C17H23 (1)
Stoich.:	AB3C3D17E23 (1)
Weight, g/mol:	388.125036
ΔH_f, kcal/mol:	-75.91
Dipole, Da:	3.48
IP(EA), eV:	-8.81(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(azocan-1-ium-1-ylmethyl)-5-(4-chlorophenyl)-4aH-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)CN3CCCCCCC3)C(=O)OC

DOS

IR

Vibrations