Geometry & MOs

Info

ID:

181092

PubChem CID:

76715604

Reduced:

FS2N5O7C45H54 (1)

Stoich.:

AB2C5D7E45F54 (1)

Weight, g/mol:

721.265557

ΔHf, kcal/mol:

-236.98

Dipole, Da:

6.64

IP(EA), eV:

 -8.49(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)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=C(C=C6)F)C(=O)NS(=O)(=O)N(C)C)C7=NC(=CS7)C(C)C)OC

DOS

IR

Vibrations