Geometry & MOs

Info

ID:	42099
PubChem CID:	8149186
Reduced:	BrOSN3C19H20 (1)
Stoich.:	ABCD3E19F20 (1)
Weight, g/mol:	418.05887
ΔH_f, kcal/mol:	10.17
Dipole, Da:	5.83
IP(EA), eV:	-8.89(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(4-bromophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CCCN(C1)CC2=NC3=C(C(=CS3)C4=CC=C(C=C4)Br)C(=O)N2

DOS

IR

Vibrations