Geometry & MOs

Info

ID:	185429
PubChem CID:	77299901
Reduced:	O5N6H22C26 (1)
Stoich.:	A5B6C22D26 (1)
Weight, g/mol:	449.116064
ΔH_f, kcal/mol:	-56.83
Dipole, Da:	9.17
IP(EA), eV:	-9.28(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1=NC(=NC=C1C2=NC=CC3=C2NC4=C3C(=O)C(=O)N5C4CN(CC5)C(=O)C6=CC=CC=C6)OC

DOS

IR

Vibrations