Geometry & MOs

Info

ID:	219354
PubChem CID:	85147155
Reduced:	N3O4C22H23 (1)
Stoich.:	A3B4C22D23 (1)
Weight, g/mol:	392.172265
ΔH_f, kcal/mol:	-41.0
Dipole, Da:	7.59
IP(EA), eV:	-9.45(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[(3-butyl-2,6-dioxo-1-prop-2-ynylpurin-3-ium-8-yl)methyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(=NOCCOCC(=O)O)C2=CC=CC=C2)N3C=CN=C3

DOS

IR

Vibrations