Geometry & MOs

Info

ID:	173355
PubChem CID:	75626979
Reduced:	N4O4C19H23 (1)
Stoich.:	A4B4C19D23 (1)
Weight, g/mol:	373.02599
ΔH_f, kcal/mol:	-83.82
Dipole, Da:	1.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871085
Charge, e:	1

Chem-info

IUPAC name:

3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-3-ium-9-yl)-N-carbamoylpropanamide

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)C)CC(COC3=CC=CC=C3CC=C)O

DOS

IR

Vibrations