Geometry & MOs

Info

ID:	165267
PubChem CID:	74523999
Reduced:	SO3N4C21H26 (1)
Stoich.:	AB3C4D21E26 (1)
Weight, g/mol:	449.141415
ΔH_f, kcal/mol:	-55.12
Dipole, Da:	12.21
IP(EA), eV:	-7.81(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations