Geometry & MOs

Info

ID:	166673
PubChem CID:	74723212
Reduced:	ClFSN2O3H20C22 (1)
Stoich.:	ABCD2E3F20G22 (1)
Weight, g/mol:	465.192666
ΔH_f, kcal/mol:	-115.91
Dipole, Da:	2.33
IP(EA), eV:	-8.84(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl]-N-(2-phenylethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)N2C(C3=C(C2=O)OC4CCC(CC4C3=O)Cl)C5=CC(=CC=C5)F)C

DOS

IR

Vibrations