Geometry & MOs

Info

ID:	139902
PubChem CID:	52615344
Reduced:	FCl2O2N3C22H25 (1)
Stoich.:	AB2C2D3E22F25 (1)
Weight, g/mol:	422.144686
ΔH_f, kcal/mol:	-107.58
Dipole, Da:	6.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761633
Charge, e:	1

Chem-info

IUPAC name:

4-chloro-2-fluoro-N-[2-fluoro-5-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]phenyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[NH+]1CC(=O)NC2=CC(=C(C=C2)F)NC(=O)CC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations