Geometry & MOs

Info

ID:

181044

PubChem CID:

76715556

Reduced:

FS2N6O7C44H53 (1)

Stoich.:

AB2C6D7E44F53 (1)

Weight, g/mol:

781.18549

ΔHf, kcal/mol:

-226.93

Dipole, Da:

4.46

IP(EA), eV:

 -8.49(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(=O)CC5(CC5C=CCCCCCC(C(=O)N4C3)NC6=CC=C(C=C6)F)C(=O)NS(=O)(=O)N(C)C)C7=NC(=CS7)C(C)C)OC

DOS

IR

Vibrations