Geometry & MOs

Info

ID:	140692
PubChem CID:	52741357
Reduced:	SO3N4C23H37 (1)
Stoich.:	AB3C4D23E37 (1)
Weight, g/mol:	448.250812
ΔH_f, kcal/mol:	-119.93
Dipole, Da:	7.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.917305
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]hexanamide

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)N[C@H](C)C[NH+]1C[C@@H](C[C@@H](C1)C)C)NC2=NS(=O)(=O)C3=CC=CC=C32

DOS

IR

Vibrations