Geometry & MOs

Info

ID:	132960
PubChem CID:	51453517
Reduced:	SN3O7H18C23 (1)
Stoich.:	AB3C7D18E23 (1)
Weight, g/mol:	485.111736
ΔH_f, kcal/mol:	-83.41
Dipole, Da:	4.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834656
Charge, e:	1

Chem-info

IUPAC name:

7-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1[C@H](C(=C(N=C1[O-])SCC(=O)OCC2=CC=CC=C2)C#N)C3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations