Geometry & MOs

Info

ID:	42735
PubChem CID:	8149931
Reduced:	BrOSN3C19H20 (1)
Stoich.:	ABCD3E19F20 (1)
Weight, g/mol:	364.169488
ΔH_f, kcal/mol:	7.4
Dipole, Da:	6.34
IP(EA), eV:	-8.86(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 5-methyl-2-[(1R)-1-(4-methylpiperidin-1-ium-1-yl)ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1CCN(CC1)CC2=NC3=C(C(=CS3)C4=CC=C(C=C4)Br)C(=O)N2

DOS

IR

Vibrations