Geometry & MOs

Info

ID:	165268
PubChem CID:	74524000
Reduced:	ClSO3N4C21H26 (1)
Stoich.:	ABC3D4E21F26 (1)
Weight, g/mol:	384.198383
ΔH_f, kcal/mol:	-58.85
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.234126
Charge, e:	0

Chem-info

IUPAC name:

5-[(3,5-dimethylpiperidin-1-ium-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-olate

Drug info:

PubChemData

Smile

CCC1=NN2C(=C(SC2=N1)C(C3=CC(=CC=C3)Cl)[NH+]4CCCC(C4)C(=O)OCC)O

DOS

IR

Vibrations