Geometry & MOs

Info

ID:

181101

PubChem CID:

76715613

Reduced:

S3N6O9C47H58 (1)

Stoich.:

A3B6C9D47E58 (1)

Weight, g/mol:

721.330934

ΔHf, kcal/mol:

-258.95

Dipole, Da:

8.77

IP(EA), eV:

 -8.4(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(dimethylsulfamoyl)-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-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)NC6=CC(=CC=C6)NS(=O)(=O)C)C(=O)NS(=O)(=O)C7(CC7)C)C8=NC(=CS8)C(C)C)OC

DOS

IR

Vibrations