Geometry & MOs

Info

ID:	230663
PubChem CID:	87571591
Reduced:	BrN2F3O9C22H26 (1)
Stoich.:	AB2C3D9E22F26 (1)
Weight, g/mol:	345.201654
ΔH_f, kcal/mol:	-501.35
Dipole, Da:	3.64
IP(EA), eV:	-9.3(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(3,4-difluorophenyl)pyridin-3-yl]-1,4-diazabicyclo[4.3.1]decane;methane

Drug info:

PubChemData

Smile

CC(C)N1C(=C(C(=N1)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)OC)O)O)O)O)CC3=CC=C(C=C3)Br)C(F)(F)F

DOS

IR

Vibrations