Geometry & MOs

Info

ID:	137540
PubChem CID:	52223570
Reduced:	ClOS2N4C21H24 (1)
Stoich.:	ABC2D4E21F24 (1)
Weight, g/mol:	308.179659
ΔH_f, kcal/mol:	24.48
Dipole, Da:	18.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802927
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]cyclobutanecarboxamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=CSC(=N2)NC(=O)CC3=CSC(=N3)C4=CC=CC=C4Cl

DOS

IR

Vibrations