Geometry & MOs

Info

ID:	140963
PubChem CID:	52790588
Reduced:	SN3O3C22H30 (1)
Stoich.:	AB3C3D22E30 (1)
Weight, g/mol:	396.246259
ΔH_f, kcal/mol:	-63.22
Dipole, Da:	7.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752679
Charge, e:	1

Chem-info

IUPAC name:

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(3R)-1-propan-2-ylpiperidin-1-ium-3-yl]methylamino]butan-2-yl]benzamide

Drug info:

PubChemData

Smile

CC(C)[NH+]1CCC[C@H](C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3

DOS

IR

Vibrations