Geometry & MOs

Info

ID:

425859

PubChem CID:

135128360

Reduced:

N3O11C70H91 (1)

Stoich.:

A3B11C70D91 (1)

Weight, g/mol:

813.329516

ΔHf, kcal/mol:

-323.67

Dipole, Da:

5.34

IP(EA), eV:

 -8.33(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[2-[(E)-[1,3-benzothiazol-2-yl-[2-(1,3-dioxan-2-yl)ethyl]hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

Drug info:

PubChemData

Smile

CCCCCCN(C(=NC1=CC=CC=C1C)C)/N=C/C2=C(C=CC(=C2)CC(=O)C3CCC(CC3)OOC4=CC=C(C=C4)OCCCCCCOC(=O)C=C)CC(=O)C5CCC(CC5)C(=O)OC6=CC=C(C=C6)OCCCCCCCC(=O)C=C

DOS

IR

Vibrations