Geometry & MOs

Info

ID:

425862

PubChem CID:

135128369

Reduced:

SN3O10H45C46 (1)

Stoich.:

AB3C10D45E46 (1)

Weight, g/mol:

817.303301

ΔHf, kcal/mol:

-253.2

Dipole, Da:

6.01

IP(EA), eV:

 -8.51(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC(=O)OCCCCCCOC1=CC=C(C=C1)OC(=O)C2CCC(CC2)C(=O)OC3=CC(=C(C=C3)OC=O)/C=N/N(CC(=O)C4=CC=CC=C4)C5=NC6=CC=CC=C6S5

DOS

IR

Vibrations