Geometry & MOs

Info

ID:	144309
PubChem CID:	53347493
Reduced:	ClO3N6C20H26 (1)
Stoich.:	AB3C6D20E26 (1)
Weight, g/mol:	579.186651
ΔH_f, kcal/mol:	55.22
Dipole, Da:	6.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;chloride

Drug info:

PubChemData

Smile

CN1CCN(CC1)C(C2=C(C=CC(=C2)OC)OC)C3=NN=NN3CC4=CC=CO4.[Cl-]

DOS

IR

Vibrations