Geometry & MOs

Info

ID:	166196
PubChem CID:	74649447
Reduced:	O3N4C19H25 (1)
Stoich.:	A3B4C19D25 (1)
Weight, g/mol:	436.198479
ΔH_f, kcal/mol:	-36.19
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756942
Charge, e:	1

Chem-info

IUPAC name:

6-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-1,3-dimethyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=NO1)NC(=O)C(C)[NH+]2CCC(CC2)C(=O)NC3=CC=CC=C3

DOS

IR

Vibrations