Geometry & MOs

Info

ID:	214439
PubChem CID:	84982126
Reduced:	ClON3C17H17 (1)
Stoich.:	ABC3D17E17 (1)
Weight, g/mol:	406.158923
ΔH_f, kcal/mol:	40.8
Dipole, Da:	5.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791211
Charge, e:	1

Chem-info

IUPAC name:

1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-ethylindole-2,3-dione

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)Cl)[NH2+]CC(=O)NC2=CC=CC(=C2)C#N

DOS

IR

Vibrations