Geometry & MOs

Info

ID:	42734
PubChem CID:	8149930
Reduced:	BrOSN3C19H21 (1)
Stoich.:	ABCD3E19F21 (1)
Weight, g/mol:	417.05105
ΔH_f, kcal/mol:	23.03
Dipole, Da:	10.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820643
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=NC3=C(C(=CS3)C4=CC=C(C=C4)Br)C(=O)N2

DOS

IR

Vibrations