Geometry & MOs

Info

ID:	214424
PubChem CID:	84982018
Reduced:	SO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	345.120764
ΔH_f, kcal/mol:	5.32
Dipole, Da:	4.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.006213
Charge, e:	1

Chem-info

IUPAC name:

1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazole-2-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C(C1)C2=NC3=CC=CC=C3S2)CN4C(=O)C5=CC=CC=C5C4=O

DOS

IR

Vibrations