Geometry & MOs

Info

ID:	135630
PubChem CID:	51906656
Reduced:	ClFON3C22H28 (1)
Stoich.:	ABCD3E22F28 (1)
Weight, g/mol:	420.205395
ΔH_f, kcal/mol:	-45.3
Dipole, Da:	5.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.184664
Charge, e:	1

Chem-info

IUPAC name:

[(3R,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]-methyl-(2-pyridin-2-ylethyl)azanium

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=CC=C1NCC(=O)NC2=C(C=CC(=C2)Cl)F)C3CCCCC3

DOS

IR

Vibrations