Geometry & MOs

Info

ID:	193786
PubChem CID:	78436353
Reduced:	N2O2C12H15 (1)
Stoich.:	A2B2C12D15 (1)
Weight, g/mol:	482.159994
ΔH_f, kcal/mol:	-23.76
Dipole, Da:	8.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921167
Charge, e:	2

Chem-info

IUPAC name:

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CNC1=[N+](C(C2=CC=CC=C2C(=O)C1)O)C

DOS

IR

Vibrations