Geometry & MOs

Info

ID:	166919
PubChem CID:	74754958
Reduced:	O4N6C22H31 (1)
Stoich.:	A4B6C22D31 (1)
Weight, g/mol:	477.261414
ΔH_f, kcal/mol:	-106.01
Dipole, Da:	7.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801570
Charge, e:	1

Chem-info

IUPAC name:

8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CCOC(=O)N1CC[NH+](CC1)CC2=NC3C(N2CC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

DOS

IR

Vibrations