Geometry & MOs

Info

ID:	138140
PubChem CID:	52317812
Reduced:	O2N4C22H31 (1)
Stoich.:	A2B4C22D31 (1)
Weight, g/mol:	381.229051
ΔH_f, kcal/mol:	-62.09
Dipole, Da:	0.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126176
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-cyclopentylacetamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations