Geometry & MOs

Info

ID:

147330

PubChem CID:

53786986

Reduced:

S2O9N11C68H79 (1)

Stoich.:

A2B9C11D68E79 (1)

Weight, g/mol:

404.175636

ΔHf, kcal/mol:

-278.65

Dipole, Da:

3.61

IP(EA), eV:

 -8.7(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

S-[4-[[3-(4-ethylpiperazin-1-yl)oxadiazol-3-ium-5-yl]amino]-4-oxobutyl] benzenecarbothioate

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)C6=CC=CC=C6)N)C(=O)NC(CC7=CC=C(C=C7)C8=CC=CC=C8)C(=O)N

DOS

IR

Vibrations