Geometry & MOs

Info

ID:	231371
PubChem CID:	87573571
Reduced:	ClFSO2N3H12C18 (1)
Stoich.:	ABCD2E3F12G18 (1)
Weight, g/mol:	389.040104
ΔH_f, kcal/mol:	-41.03
Dipole, Da:	2.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766655
Charge, e:	0

Chem-info

IUPAC name:

8-[(6-chloropyridin-3-yl)methyl]-6-(4-fluorophenyl)-7-hydroxy-8aH-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=C([N+](=C3N(C2=O)C=CS3)CC4=CN=C(C=C4)Cl)O)F

DOS

IR

Vibrations