Geometry & MOs

Info

ID:

219196

PubChem CID:

85091448

Reduced:

Cl2N3O3F6C33H41 (1)

Stoich.:

A2B3C3D6E33F41 (1)

Weight, g/mol:

711.166969

ΔHf, kcal/mol:

-410.54

Dipole, Da:

2.83

IP(EA), eV:

 -8.68(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-acetyl-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

Drug info:

PubChemData

Smile

CON=C(COCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(CCN2CCC(CC2)CNC3(CCCC3)CO)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations