Geometry & MOs

Info

ID:	214423
PubChem CID:	84982016
Reduced:	SO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	378.127623
ΔH_f, kcal/mol:	29.69
Dipole, Da:	10.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.970084
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+](C(C1)C2=NC3=CC=CC=C3S2)CN4C5=CC=CC=C5C(=O)C4=O

DOS

IR

Vibrations