Geometry & MOs

Info

ID:

184263

PubChem CID:

77136604

Reduced:

ClSN4O6C44H53 (1)

Stoich.:

ABC4D6E44F53 (1)

Weight, g/mol:

730.13468

ΔHf, kcal/mol:

-213.25

Dipole, Da:

4.32

IP(EA), eV:

 -9.27(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(4,4-dimethylpiperazin-4-ium-1-yl)-7-fluoro-2-methyl-11-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;iodide

Drug info:

PubChemData

Smile

COC(=O)C1CCCC2N1C(=O)C(CCS2)NC(=O)C(CCC(CC3=CC=CC=C3)C(=O)NC4CCCCN(C4=O)CC5=CC=CC=C5Cl)CC6=CC=CC=C6

DOS

IR

Vibrations