Geometry & MOs

Info

ID:	166710
PubChem CID:	74723949
Reduced:	OCl2N5H14C19 (1)
Stoich.:	AB2C5D14E19 (1)
Weight, g/mol:	478.137142
ΔH_f, kcal/mol:	86.09
Dipole, Da:	1.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.067478
Charge, e:	1

Chem-info

IUPAC name:

3-benzyl-5-[[2-(4-methylpiperazin-1-yl)-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=NC2=NC(=NC(N2C(=C1)[O-])C3=CC=CC=C3)NC4=C(C(=CC=C4)Cl)Cl

DOS

IR

Vibrations