Geometry & MOs

Info

ID:	139901
PubChem CID:	52615314
Reduced:	F2O2N3C23H26 (1)
Stoich.:	A2B2C3D23E26 (1)
Weight, g/mol:	452.130786
ΔH_f, kcal/mol:	-118.09
Dipole, Da:	12.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.171025
Charge, e:	1

Chem-info

IUPAC name:

2-(2,6-dichlorophenyl)-N-[2-fluoro-5-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]phenyl]acetamide

Drug info:

PubChemData

Smile

C[C@H]1CCCC[NH+]1CC(=O)NC2=CC(=C(C=C2)F)NC(=O)/C=C/C3=CC=C(C=C3)F

DOS

IR

Vibrations