Geometry & MOs

Info

ID:	166218
PubChem CID:	74651045
Reduced:	SO2N3C22H32 (1)
Stoich.:	AB2C3D22E32 (1)
Weight, g/mol:	365.174429
ΔH_f, kcal/mol:	-82.71
Dipole, Da:	2.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132539
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-ium-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=CC=C(C=C2)CNC(=O)C3CSC4(N3C(=O)CC4)C

DOS

IR

Vibrations