Geometry & MOs

Info

ID:	141282
PubChem CID:	52852804
Reduced:	SN4O4C17H19 (1)
Stoich.:	AB4C4D17E19 (1)
Weight, g/mol:	328.17918
ΔH_f, kcal/mol:	-57.82
Dipole, Da:	7.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.055942
Charge, e:	1

Chem-info

IUPAC name:

2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-N-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-yl]acetamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)[N-]S(=O)(=O)C2=CC3=C(N=C2)N(N=C3C)C)CO

DOS

IR

Vibrations