Geometry & MOs

Info

ID:	141984
PubChem CID:	52962558
Reduced:	SO2N4C24H43 (1)
Stoich.:	AB2C4D24E43 (1)
Weight, g/mol:	529.08351
ΔH_f, kcal/mol:	-126.43
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821873
Charge, e:	1

Chem-info

IUPAC name:

7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-9H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCCCCCCCCCCC[N+]1=C(NC2=C1C(=O)NC(=O)N2C)SCCCCCC

DOS

IR

Vibrations