Geometry & MOs

Info

ID:	139802
PubChem CID:	52598977
Reduced:	Br2O2N3H13C17 (1)
Stoich.:	A2B2C3D13E17 (1)
Weight, g/mol:	460.180721
ΔH_f, kcal/mol:	22.26
Dipole, Da:	2.86
IP(EA), eV:	-8.98(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[[4-(benzo[f]quinoline-5-carbonyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)Br)C(=O)NC2=CC=CC=C2N3C=C(C=N3)Br

DOS

IR

Vibrations