Geometry & MOs

Info

ID:

181062

PubChem CID:

76715574

Reduced:

Cl2S2N4O7C47H54 (1)

Stoich.:

A2B2C4D7E47F54 (1)

Weight, g/mol:

785.16042

ΔHf, kcal/mol:

-203.38

Dipole, Da:

4.5

IP(EA), eV:

 -8.47(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-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)CC6=CC(=CC(=C6)Cl)Cl)C(=O)NS(=O)(=O)C7(CC7)C)C8=NC(=CS8)C(C)C)OC

DOS

IR

Vibrations