Geometry & MOs

Info

ID:	162048
PubChem CID:	57393436
Reduced:	O2F3N3H14C16 (1)
Stoich.:	A2B3C3D14E16 (1)
Weight, g/mol:	367.178358
ΔH_f, kcal/mol:	-160.0
Dipole, Da:	8.08
IP(EA), eV:	-9.87(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5R)-8-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate

Drug info:

PubChemData

Smile

CC1(CN(C(=O)[C@@H]1OC2=CC(=C(C=C2)C#N)C(F)(F)F)CC#N)C

DOS

IR

Vibrations