Geometry & MOs

Info

ID:	164794
PubChem CID:	74454018
Reduced:	SO2N6H22C24 (1)
Stoich.:	AB2C6D22E24 (1)
Weight, g/mol:	455.13493
ΔH_f, kcal/mol:	54.57
Dipole, Da:	3.59
IP(EA), eV:	-8.83(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxybenzoyl)piperidin-1-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CN(C)C1=NC(=NC(=N1)N)COC(=O)C2=C3CCC(=CC4=CC=CS4)C3=NC5=CC=CC=C52

DOS

IR

Vibrations