Geometry & MOs

Info

ID:	44362
PubChem CID:	10503142
Reduced:	ON5C26H39 (1)
Stoich.:	AB5C26D39 (1)
Weight, g/mol:	437.156928
ΔH_f, kcal/mol:	-5.44
Dipole, Da:	7.26
IP(EA), eV:	-8.74(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid;chloride

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@]3(CCN4C=NC5=C4C(=NC(=N5)OC)N3)C)CCCC2=C)C

DOS

IR

Vibrations