Geometry & MOs

Info

ID:

100535

PubChem CID:

50062222

Reduced:

F3O5N6C41H41 (1)

Stoich.:

A3B5C6D41E41 (1)

Weight, g/mol:

750.334125

ΔHf, kcal/mol:

-276.96

Dipole, Da:

10.79

IP(EA), eV:

 -8.68(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-fluoro-5-[(3-methylbenzoyl)amino]phenyl]-1-[1-[2-[5-[(5-fluoro-2-methylphenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)F)C)NC(=O)CN3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=C(C=CC(=C5)NC(=O)C6=CC=CC=C6F)F

DOS

IR

Vibrations