Geometry & MOs

Info

ID:	138142
PubChem CID:	52317814
Reduced:	O3N4C24H27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	421.203979
ΔH_f, kcal/mol:	-48.9
Dipole, Da:	2.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125730
Charge, e:	1

Chem-info

IUPAC name:

2-(6-benzyl-2-methyl-4-oxo-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C[NH+](CC2)CC3=CC=CC=C3)C(=O)N1CC(=O)NC4=CC=C(C=C4)OC

DOS

IR

Vibrations