Geometry & MOs

Info

ID:	214431
PubChem CID:	84982062
Reduced:	BrClON2C16H17 (1)
Stoich.:	ABCD2E16F17 (1)
Weight, g/mol:	363.077185
ΔH_f, kcal/mol:	11.28
Dipole, Da:	4.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799094
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)Cl)[NH2+]CC(=O)NC2=CC(=CC=C2)Br

DOS

IR

Vibrations