Geometry & MOs

Info

ID:	194820
PubChem CID:	78593470
Reduced:	ClO4N5C17H19 (1)
Stoich.:	AB4C5D17E19 (1)
Weight, g/mol:	398.123122
ΔH_f, kcal/mol:	-98.77
Dipole, Da:	2.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.876941
Charge, e:	1

Chem-info

IUPAC name:

methyl 1-[2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC(=O)NCC3=CC(=CC=C3)OC)Cl

DOS

IR

Vibrations