Geometry & MOs

Info

ID:

219191

PubChem CID:

85091415

Reduced:

NSiF3O9C35H40 (1)

Stoich.:

ABC3D9E35F40 (1)

Weight, g/mol:

705.219289

ΔHf, kcal/mol:

-556.91

Dipole, Da:

3.8

IP(EA), eV:

 -9.03(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)CC2C=C(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)O[Si](C)(C)C(C)(C)C)NC(=O)C(F)(F)F)OC(=O)C

DOS

IR

Vibrations