Geometry & MOs

Info

ID:

127754

PubChem CID:

51013825

Reduced:

NF3H10C12 (2)

Stoich.:

AB3C10D12 (2)

Weight, g/mol:

617.221198

ΔHf, kcal/mol:

-214.8

Dipole, Da:

3.42

IP(EA), eV:

 -9.88(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5R)-3-acetyl-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

Drug info:

PubChemData

Smile

CC1([C@@]2([C@H]3CC=C[C@H]3[C@]1(N=N2)C4=CC(=CC=C4)C(F)(F)F)C5=CC(=CC=C5)C(F)(F)F)C

DOS

IR

Vibrations