Geometry & MOs

Info

ID:

224158

PubChem CID:

85338934

Reduced:

S2N4O9C39H55 (1)

Stoich.:

A2B4C9D39E55 (1)

Weight, g/mol:

730.296242

ΔHf, kcal/mol:

-389.92

Dipole, Da:

13.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.127970

Charge, e:

 2

Chem-info

IUPAC name:

(2,5-dioxopyrrolidin-1-yl) 6-[2-[2-[[4-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]methylidene]butylidene]-3H-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl]hexanoate

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCCCNC(=O)OC(C)(C)C)(C)C

DOS

IR

Vibrations