Geometry & MOs

Info

ID:

449521

PubChem CID:

135299255

Reduced:

N2S2O9C23H34 (1)

Stoich.:

A2B2C9D23E34 (1)

Weight, g/mol:

564.135508

ΔHf, kcal/mol:

-298.3

Dipole, Da:

11.09

IP(EA), eV:

 -8.38(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4E)-4-[5-[[(2E)-2-(4-oxo-3-prop-2-enylcyclohexa-2,5-dien-1-ylidene)-3H-1,3-benzoxazol-5-yl]sulfonyl]-3H-1,3-benzoxazol-2-ylidene]-2-prop-2-enylcyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1CSSC1CCCCC(=O)NCCOCCOCCOCCOC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations