Geometry & MOs

Info

ID:	135854
PubChem CID:	51950388
Reduced:	ClSN3O3H17C19 (1)
Stoich.:	ABC3D3E17F19 (1)
Weight, g/mol:	358.095844
ΔH_f, kcal/mol:	-40.01
Dipole, Da:	0.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.204934
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(3-chlorophenoxy)ethyl]-8-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-3-carboxamide

Drug info:

PubChemData

Smile

CCN1C(=C2C=CC(=CC2=NC1=S)C(=O)NCCOC3=CC(=CC=C3)Cl)[O-]

DOS

IR

Vibrations