Geometry & MOs

Info

ID:

54724

PubChem CID:

17389163

Reduced:

ClNO2H7C13 (2)

Stoich.:

ABC2D7E13 (2)

Weight, g/mol:

842.75491

ΔHf, kcal/mol:

-7.32

Dipole, Da:

0.03

IP(EA), eV:

 -9.19(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-4-bromo-6-[[4-[5-[[(E)-(3-bromo-5-iodo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,3-benzoxazol-2-yl]anilino]methylidene]-2-iodocyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=N/C(=C\C3=CC=C(C=C3)/C=C/4\N=C(OC4=O)C5=CC=CC=C5Cl)/C(=O)O2)Cl

DOS

IR

Vibrations