Geometry & MOs

Info

ID:	42100
PubChem CID:	8149187
Reduced:	BrOSN3C19H21 (1)
Stoich.:	ABCD3E19F21 (1)
Weight, g/mol:	417.05105
ΔH_f, kcal/mol:	22.3
Dipole, Da:	11.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822674
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations