Geometry & MOs

Info

ID:	412296
PubChem CID:	135085181
Reduced:	OF2N2C29H31 (1)
Stoich.:	AB2C2D29E31 (1)
Weight, g/mol:	514.16312
ΔH_f, kcal/mol:	-17.15
Dipole, Da:	5.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.296316
Charge, e:	0

Chem-info

IUPAC name:

(R)-[5-ethyl-1-[(2-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;bromide

Drug info:

PubChemData

Smile

C=CCO[C@@H](C1CC2CC[N+]1(CC2C=C)CC3=C(C(=CC=C3)F)F)C4=CC=NC5=CC=CC=C45

DOS

IR

Vibrations