Geometry & MOs

Info

ID:	166546
PubChem CID:	74706882
Reduced:	O2N7C30H42 (1)
Stoich.:	A2B7C30D42 (1)
Weight, g/mol:	425.125954
ΔH_f, kcal/mol:	7.31
Dipole, Da:	3.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762902
Charge, e:	1

Chem-info

IUPAC name:

7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1CCCC2C1NC(=O)C(C2)C(C3=NN=NN3C(C)(C)C)[NH+](CC4=CC=C(C=C4)OC)CC5=CN=CC=C5

DOS

IR

Vibrations