Geometry & MOs

Info

ID:	166474
PubChem CID:	74695155
Reduced:	NSC3O3H9 (1)
Stoich.:	ABC3D3E9 (1)
Weight, g/mol:	389.161366
ΔH_f, kcal/mol:	-141.65
Dipole, Da:	7.57
IP(EA), eV:	-10.59(0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CS(=O)(=O)[O-])[NH3+]

DOS

IR

Vibrations